cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/qkyktogqtoihko-uhfffaoysa-n.1
title: 4-butyl-1-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,3-triazole
title: InChI=1S/C10H15N5/c1-3-4-5-9-7-15(14-12-9)10-6-8(2)11-13-10/h6-7H,3-5H2,1-2H3,(H,11,13)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C10H15N5/c1-3-4-5-9-7-15(14-12-9)10-6-8(2)11-13-10/h6-7H,3-5H2,1-2H3,(H,11,13), and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1n[nH]c(c1)C, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-18604

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 235.0 - 238.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/qkyktogqtoihko-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C10H15N5/c1-3-4-5-9-7-15(14-12-9)10-6-8(2)11-13-10/h6-7H,3-5H2,1-2H3,(H,11,13)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 10.65 (br, s, 1H), 7.90 (s, 1H), 6.49 (s, 1H), 2.79 (t, J = 7.7 Hz, 2H), 2.39 (s, 3H), 1.74–1.67 (m, 2H), 1.42 (h, J = 7.3 Hz, 2H), 0.94 (t, J = 7.3 Hz, 3H).
DOI: 10.14272/qkyktogqtoihko-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C10H15N5/c1-3-4-5-9-7-15(14-12-9)10-6-8(2)11-13-10/h6-7H,3-5H2,1-2H3,(H,11,13)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3189 (w), 3159 (w), 3106 (w), 3057 (w), 2982 (w), 2952 (vs), 2931 (s), 2863 (s), 2744 (w), 1587 (m), 1557 (m), 1538 (vs), 1485 (w), 1458 (s), 1443 (m), 1380 (w), 1360 (w), 1306 (w), 1247 (m), 1224 (vs), 1174 (w), 1071 (m), 1047 (vs), 1011 (vs), 965 (w), 948 (vs), 898 (w), 834 (vs), 813 (vs), 786 (vs), 778 (vs), 742 (vs), 688 (w), 671 (w), 645 (s), 517 (w), 455 (w), 399 (m), 387 (w) cm–1.
DOI: 10.14272/qkyktogqtoihko-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C10H15N5/c1-3-4-5-9-7-15(14-12-9)10-6-8(2)11-13-10/h6-7H,3-5H2,1-2H3,(H,11,13)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/axycmaqnqsysig-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 1-(5-methyl-1H-pyrazol-3-yl)triazole-4-carboxylate)
title: InChI=1S/C8H9N5O2/c1-5-3-7(11-9-5)13-4-6(10-12-13)8(14)15-2/h3-4H,1-2H3,(H,9,11)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 13.04 (s, 1H), 9.10 (s, 1H), 6.55 – 6.50 (m, 1H), 3.87 (s, 3H), 2.34 – 2.29 (m, 3H). Impurities: 1.37 – 1.19 (grease)
DOI: 10.14272/axycmaqnqsysig-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (methyl 1-(5-methyl-1H-pyrazol-3-yl)triazole-4-carboxylate)
title: InChI=1S/C8H9N5O2/c1-5-3-7(11-9-5)13-4-6(10-12-13)8(14)15-2/h3-4H,1-2H3,(H,9,11)

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 170 °C), m/z (%): 207 (53) [M]+, 191 (13), 178 (39), 176 (12), 148 (100), 136 (29), 120 (71), 108 (21), 57 (13).HRMS–EI (C8H9O2N5) (m/z): [M]+ Calcd 207.0751; found 207.0749.
DOI: 10.14272/axycmaqnqsysig-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) (methyl 1-(5-methyl-1H-pyrazol-3-yl)triazole-4-carboxylate)
title: InChI=1S/C8H9N5O2/c1-5-3-7(11-9-5)13-4-6(10-12-13)8(14)15-2/h3-4H,1-2H3,(H,9,11)

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/axycmaqnqsysig-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (methyl 1-(5-methyl-1H-pyrazol-3-yl)triazole-4-carboxylate)
title: InChI=1S/C8H9N5O2/c1-5-3-7(11-9-5)13-4-6(10-12-13)8(14)15-2/h3-4H,1-2H3,(H,9,11)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/axycmaqnqsysig-uhfffaoysa-n.1
title: methyl 1-(5-methyl-1H-pyrazol-3-yl)triazole-4-carboxylate
title: InChI=1S/C8H9N5O2/c1-5-3-7(11-9-5)13-4-6(10-12-13)8(14)15-2/h3-4H,1-2H3,(H,9,11)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C8H9N5O2/c1-5-3-7(11-9-5)13-4-6(10-12-13)8(14)15-2/h3-4H,1-2H3,(H,9,11), and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1nnn(c1)c1n[nH]c(c1)C, and by the IUPAC name[cheminf_000107]: methyl 1-(5-methyl-1H-pyrazol-3-yl)triazole-4-carboxylate.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-18614

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 251.0 - 253.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/axycmaqnqsysig-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (methyl 1-(5-methyl-1H-pyrazol-3-yl)triazole-4-carboxylate)
title: InChI=1S/C8H9N5O2/c1-5-3-7(11-9-5)13-4-6(10-12-13)8(14)15-2/h3-4H,1-2H3,(H,9,11)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3203 (w), 3148 (m), 3119 (w), 2945 (w), 2928 (w), 2853 (w), 1720 (vs), 1572 (m), 1561 (s), 1543 (s), 1477 (w), 1466 (w), 1449 (m), 1428 (m), 1377 (w), 1336 (vs), 1303 (s), 1258 (m), 1230 (vs), 1210 (vs), 1150 (m), 1133 (m), 1038 (vs), 1016 (s), 946 (vs), 840 (s), 823 (vs), 812 (vs), 768 (vs), 696 (w), 686 (w), 629 (w), 465 (w) cm–1.
DOI: 10.14272/axycmaqnqsysig-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 1-(5-methyl-1H-pyrazol-3-yl)triazole-4-carboxylate)
title: InChI=1S/C8H9N5O2/c1-5-3-7(11-9-5)13-4-6(10-12-13)8(14)15-2/h3-4H,1-2H3,(H,9,11)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 160.4 (Cq), 145.2 (Cq), 141.3 (Cq), 138.9 (Cq), 126.4 (CH), 96.1 (CH), 51.9 (CH3), 10.6 (CH3).
DOI: 10.14272/axycmaqnqsysig-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (methyl 1-(5-methyl-1H-pyrazol-3-yl)triazole-4-carboxylate)
title: InChI=1S/C8H9N5O2/c1-5-3-7(11-9-5)13-4-6(10-12-13)8(14)15-2/h3-4H,1-2H3,(H,9,11)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/axycmaqnqsysig-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (methyl 1-(5-methyl-1H-pyrazol-3-yl)triazole-4-carboxylate)
title: InChI=1S/C8H9N5O2/c1-5-3-7(11-9-5)13-4-6(10-12-13)8(14)15-2/h3-4H,1-2H3,(H,9,11)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/uixmtydhdchvfr-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C21H18FN7/c1-27(2)19-9-5-16(6-10-19)20-14-29(26-24-20)21-17(11-23)13-28(25-21)12-15-3-7-18(22)8-4-15/h3-10,13-14H,12H2,1-2H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, ppm) δ = -113.73.
DOI: 10.14272/uixmtydhdchvfr-uhfffaoysa-n/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C21H18FN7/c1-27(2)19-9-5-16(6-10-19)20-14-29(26-24-20)21-17(11-23)13-28(25-21)12-15-3-7-18(22)8-4-15/h3-10,13-14H,12H2,1-2H3

description: dataset for elemental analysis (EA)
 
 MS (FAB, 3-NBA), m/z (%): 388 (66) [M+1]+, 307 (22), 289 (11), 250 (52), 154 (100), 136 (61), 120 (11), 107 (20), 91 (19).HRMS–FAB (C21H19N7F) (m/z): [M + H]+ Calcd 388.1680; Found 388.1679.The higher masses are impurities from the device.
DOI: 10.14272/uixmtydhdchvfr-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C21H18FN7/c1-27(2)19-9-5-16(6-10-19)20-14-29(26-24-20)21-17(11-23)13-28(25-21)12-15-3-7-18(22)8-4-15/h3-10,13-14H,12H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/uixmtydhdchvfr-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H18FN7/c1-27(2)19-9-5-16(6-10-19)20-14-29(26-24-20)21-17(11-23)13-28(25-21)12-15-3-7-18(22)8-4-15/h3-10,13-14H,12H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uixmtydhdchvfr-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H18FN7/c1-27(2)19-9-5-16(6-10-19)20-14-29(26-24-20)21-17(11-23)13-28(25-21)12-15-3-7-18(22)8-4-15/h3-10,13-14H,12H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uixmtydhdchvfr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H18FN7/c1-27(2)19-9-5-16(6-10-19)20-14-29(26-24-20)21-17(11-23)13-28(25-21)12-15-3-7-18(22)8-4-15/h3-10,13-14H,12H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 162.0 (d, J = 244.3 Hz, Cq), 150.4 (Cq), 147.8 (Cq), 145.8 (Cq), 139.5 (CH), 131.5 (d, J = 3.1 Hz, Cq), 130.3 (d, J = 8.5 Hz, CH, 2C), 126.6 (CH, 2C), 117.4 (CH), 117.0 (Cq), 115.6 (d, J = 21.6 Hz, CH, 2C), 112.2 (CH, 2C), 112.0 (Cq), 83.9 (Cq), 55.3 (CH2), 39.9 (CH3, 2C).
DOI: 10.14272/uixmtydhdchvfr-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C21H18FN7/c1-27(2)19-9-5-16(6-10-19)20-14-29(26-24-20)21-17(11-23)13-28(25-21)12-15-3-7-18(22)8-4-15/h3-10,13-14H,12H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/uixmtydhdchvfr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H18FN7/c1-27(2)19-9-5-16(6-10-19)20-14-29(26-24-20)21-17(11-23)13-28(25-21)12-15-3-7-18(22)8-4-15/h3-10,13-14H,12H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 8.94 (s, 1H), 8.89 (s, 1H), 7.81 (d, J = 8.9 Hz, 2H), 7.45 (dt, J = 2.1 Hz, J = 5.4 Hz, 2H), 7.25–7.20 (m, 2H), 6.77 (d, J = 8.9 Hz, 2H), 5.48 (s, 2H), 2.93 (s, 6H).
DOI: 10.14272/uixmtydhdchvfr-uhfffaoysa-n.1
title: 3-(4-(4-(dimethylamino)phenyl)-1H-1,2,3-triazol-1-yl)-1-(4-fluorobenzyl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C21H18FN7/c1-27(2)19-9-5-16(6-10-19)20-14-29(26-24-20)21-17(11-23)13-28(25-21)12-15-3-7-18(22)8-4-15/h3-10,13-14H,12H2,1-2H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C21H18FN7/c1-27(2)19-9-5-16(6-10-19)20-14-29(26-24-20)21-17(11-23)13-28(25-21)12-15-3-7-18(22)8-4-15/h3-10,13-14H,12H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cn(nc1n1nnc(c1)c1ccc(cc1)N(C)C)Cc1ccc(cc1)F, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-19329

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 161.4 - 190.8 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0001075 | elemental analysis (EA)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/uixmtydhdchvfr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H18FN7/c1-27(2)19-9-5-16(6-10-19)20-14-29(26-24-20)21-17(11-23)13-28(25-21)12-15-3-7-18(22)8-4-15/h3-10,13-14H,12H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3166 (w), 3060 (w), 2847 (w), 2791 (w), 2237 (m), 1618 (s), 1577 (w), 1560 (m), 1551 (s), 1504 (vs), 1462 (w), 1442 (s), 1419 (w), 1402 (w), 1354 (s), 1298 (w), 1235 (w), 1220 (vs), 1181 (m), 1169 (w), 1156 (s), 1130 (w), 1094 (w), 1064 (w), 1043 (s), 1016 (s), 987 (w), 969 (w), 948 (m), 882 (w), 847 (m), 822 (vs), 807 (m), 792 (vs), 762 (m), 707 (w), 696 (s), 636 (m), 598 (w), 586 (w), 533 (m), 507 (s), 490 (s), 455 (w), 428 (w), 415 (w), 384 (w) cm–1.
DOI: 10.14272/cuzsofwtclmwbl-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) (3-azido-1-benzyl-5-methylpyrazole)
title: InChI=1S/C11H11N5/c1-9-7-11(13-15-12)14-16(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/cuzsofwtclmwbl-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (3-azido-1-benzyl-5-methylpyrazole)
title: InChI=1S/C11H11N5/c1-9-7-11(13-15-12)14-16(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/cuzsofwtclmwbl-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (3-azido-1-benzyl-5-methylpyrazole)
title: InChI=1S/C11H11N5/c1-9-7-11(13-15-12)14-16(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/cuzsofwtclmwbl-uhfffaoysa-n.1
title: 3-azido-1-benzyl-5-methyl-pyrazole
title: InChI=1S/C11H11N5/c1-9-7-11(13-15-12)14-16(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C11H11N5/c1-9-7-11(13-15-12)14-16(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1nn(c(c1)C)Cc1ccccc1, and by the IUPAC name[cheminf_000107]: 3-azido-1-benzyl-5-methylpyrazole.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-22943

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/cuzsofwtclmwbl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-azido-1-benzyl-5-methylpyrazole)
title: InChI=1S/C11H11N5/c1-9-7-11(13-15-12)14-16(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.32–7.25 (m, 3H), 7.11–7.09 (m, 2H), 5.74 (d, J = 0.5 Hz, 1H), 5.19 (s, 2H), 2.16 (d, J = 0.6 Hz, 3H).
DOI: 10.14272/cuzsofwtclmwbl-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (3-azido-1-benzyl-5-methylpyrazole)
title: InChI=1S/C11H11N5/c1-9-7-11(13-15-12)14-16(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cuzsofwtclmwbl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-azido-1-benzyl-5-methylpyrazole)
title: InChI=1S/C11H11N5/c1-9-7-11(13-15-12)14-16(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 20 °C), m/z (%): 213 (10) [M]+, 91 (100).HRMS–EI (C11H11N5) (m/z): [M]+ Calcd 213.1009; Found 213.1008.
DOI: 10.14272/cuzsofwtclmwbl-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (3-azido-1-benzyl-5-methylpyrazole)
title: InChI=1S/C11H11N5/c1-9-7-11(13-15-12)14-16(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cuzsofwtclmwbl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-azido-1-benzyl-5-methylpyrazole)
title: InChI=1S/C11H11N5/c1-9-7-11(13-15-12)14-16(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 146.7 (Cq), 141.0 (Cq), 136.4 (Cq), 128.8 (CH, 2C), 127.7 (CH), 126.7 (CH, 2C), 96.6 (CH), 52.9 (CH2), 11.4 (CH3).
DOI: 10.14272/cuzsofwtclmwbl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-azido-1-benzyl-5-methylpyrazole)
title: InChI=1S/C11H11N5/c1-9-7-11(13-15-12)14-16(9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2932 (vw), 2257 (vw), 2116 (vs), 1544 (s), 1496 (w), 1483 (m), 1451 (vs), 1388 (m), 1356 (w), 1317 (m), 1300 (w), 1237 (m), 1200 (w), 1180 (w), 1157 (w), 1123 (w), 1077 (w), 1028 (w), 1017 (w), 1011 (w), 979 (w), 963 (w), 899 (w), 830 (w), 766 (m), 724 (s), 697 (s), 671 (w), 633 (w), 618 (w), 603 (w), 575 (w), 530 (w), 517 (w), 503 (w), 489 (w), 455 (w) cm–1.
DOI: 10.6084/m9.figshare.14393133
title: Pediatric myeloid sarcoma: a single institution clinicopathologic and molecular analysis

description: Myeloid sarcoma (MS) is a neoplastic condition composed of immature myeloid cells involving an extramedullary site. We investigated underlying chromosomal and molecular alterations to assess potential molecular markers of prognosis and outcome in this rare pediatric disease. We conducted a retrospective review of clinicopathologic and cytogenetic data from 33 pediatric patients with MS (ages 1 month–18 years) at our institution over a 32 year period (1984–2016). Tissue-based cancer microarray and targeted next-generation sequencing analysis were performed on six cases. The median age at diagnosis was 2.8 years with a male-to-female ratio of 2.6:1. MS is commonly presented with concomitant marrow involvement (<i>n</i> = 12, 36.4%) or as a recurrence of acute myeloid leukemia (AML; <i>n</i> = 14, 42.4%). The skin (<i>n</i> = 18, 54.5%) and soft tissue (<i>n</i> = 9, 27.3%) were the most common sites of involvement. Twenty-one of 25 samples (84.0%) harbored chromosomal aberrations; <i>KMT2A</i> alterations (<i>n</i> = 10, 40.0%) or complex cytogenetics (<i>n</i> = 7, 28.0%) were most frequent. Mutations in RAS, tyrosine kinase, cell signaling, and chromatin remodeling genes were detected. When compared to pediatric patients with AML without extramedullary involvement (EMI), inferior overall survival (OS) was observed (18.8 months vs. 89.3 months, <i>p</i> = .008). Pediatric patients with MS with non-favorable cytogenetics [abnormalities other than t(8;21), inv(16)/t(16;16), or t(15;17)] had a significantly lower OS compared to patients with AML with non-favorable cytogenetics and no extramedullary involvement (8.0 months vs. 28.1 months, <i>p</i> &lt; .001). Pediatric MS is a rare disease with diverse clinical presentations. Non-favorable cytogenetics may be a poor prognostic marker for pediatric patients with MS and molecular diagnostics can assist with risk stratification and identify potentially actionable targets.