cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/bzrwhbslsabjol-uhfffaoysa-n.1
title: ethyl 3-azido-1-(3,5-difluorobenzyl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3

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/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1N=[N+]=[N-])Cc1cc(F)cc(c1)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-19297

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 81.0 - 83.8 (°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: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: 10.6084/m9.figshare.22767273.v1
title: Additional file 1 of Identification of cuproptosis-related lncRNAs to predict prognosis and immune infiltration characteristics in alimentary tract malignancies

description: Additional file 1. Cuproptosis genes.
DOI: 10.14272/bzrwhbslsabjol-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.81 (s, 1H), 6.83–6.74 (m, 3H), 5.17 (s, 2H), 4.29 (q, J = 7.1 Hz, 2H), 1.34 (t, J = 7.2 Hz, 3H).Impurities: this spectrum contains cyclohexane at 1.42 ppm.
DOI: 10.6084/m9.figshare.8093423
title: Additional file 1: of Two cases of intrahepatic cholangiocellular carcinoma with high insertion-deletion ratios that achieved a complete response following chemotherapy combined with PD-1 blockade

description: List of mutated genes in the eight ICC patients, and comparison with the top 20 COSMIC mutated genes, and the list of sensitive or resistant mutations to immunotherapy. (XLSX 12 kb)
DOI: 10.14272/bzrwhbslsabjol-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.6084/m9.figshare.8093423.v1
title: Additional file 1: of Two cases of intrahepatic cholangiocellular carcinoma with high insertion-deletion ratios that achieved a complete response following chemotherapy combined with PD-1 blockade

description: List of mutated genes in the eight ICC patients, and comparison with the top 20 COSMIC mutated genes, and the list of sensitive or resistant mutations to immunotherapy. (XLSX 12 kb)
DOI: 10.14272/bzrwhbslsabjol-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bzrwhbslsabjol-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, ppm) δ = -108.08.
DOI: 10.14272/bzrwhbslsabjol-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H11F2N5O2/c1-2-22-13(21)11-7-20(18-12(11)17-19-16)6-8-3-9(14)5-10(15)4-8/h3-5,7H,2,6H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3135 (w), 3091 (w), 2996 (vw), 2136 (s), 1684 (vs), 1643 (w), 1621 (m), 1596 (s), 1543 (vs), 1483 (m), 1462 (vs), 1452 (s), 1441 (m), 1373 (m), 1357 (m), 1334 (s), 1317 (vs), 1283 (vs), 1237 (w), 1210 (vs), 1159 (w), 1139 (w), 1120 (vs), 1096 (vs), 1061 (w), 1016 (s), 1000 (s), 973 (w), 945 (m), 885 (m), 863 (vs), 789 (w), 776 (vs), 747 (vs), 677 (m), 646 (m), 620 (s), 603 (s), 554 (m), 531 (w), 521 (m), 510 (m), 411 (w), 404 (w) cm–1.
DOI: 10.14272/jzsbupsaiwvyfe-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H13N5O2/c1-2-21-14(20)11-8-15-17-13(11)19-9-12(16-18-19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,17)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 160.8 (Cq), 145.9 (Cq), 144.5 (Cq), 135.0 (CH), 130.2 (Cq), 129.0 (CH, 2C), 128.1 (CH), 125.3 (CH, 2C), 123.8 (CH), 107.5 (Cq), 60.0 (CH2), 13.8 (CH3).
DOI: 10.14272/jzsbupsaiwvyfe-uhfffaoysa-n.2
title: ethyl 3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C14H13N5O2/c1-2-21-14(20)11-8-15-17-13(11)19-9-12(16-18-19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,17)

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/C14H13N5O2/c1-2-21-14(20)11-8-15-17-13(11)19-9-12(16-18-19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,17), and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1c[nH]nc1n1nnc(c1)c1ccccc1, 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-17784

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 172.2 - 188.0 (°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/jzsbupsaiwvyfe-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H13N5O2/c1-2-21-14(20)11-8-15-17-13(11)19-9-12(16-18-19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,17)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3150 (s), 3060 (w), 3034 (w), 2941 (m), 2851 (w), 2800 (w), 2741 (w), 2681 (w), 1711 (vs), 1523 (vs), 1477 (m), 1466 (m), 1449 (m), 1401 (m), 1373 (m), 1341 (m), 1307 (s), 1281 (w), 1251 (s), 1218 (s), 1183 (m), 1171 (w), 1119 (vs), 1086 (vs), 1077 (vs), 1030 (s), 1018 (vs), 979 (s), 967 (m), 939 (m), 908 (w), 830 (s), 772 (vs), 759 (vs), 687 (vs), 647 (w), 618 (m), 577 (vs), 545 (m), 504 (m), 466 (w), 426 (w), 401 (w), 377 (m) cm–1.
DOI: 10.14272/jzsbupsaiwvyfe-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C14H13N5O2/c1-2-21-14(20)11-8-15-17-13(11)19-9-12(16-18-19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,17)

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/jzsbupsaiwvyfe-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C14H13N5O2/c1-2-21-14(20)11-8-15-17-13(11)19-9-12(16-18-19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,17)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/jzsbupsaiwvyfe-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H13N5O2/c1-2-21-14(20)11-8-15-17-13(11)19-9-12(16-18-19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,17)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jzsbupsaiwvyfe-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C14H13N5O2/c1-2-21-14(20)11-8-15-17-13(11)19-9-12(16-18-19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,17)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jzsbupsaiwvyfe-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H13N5O2/c1-2-21-14(20)11-8-15-17-13(11)19-9-12(16-18-19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,17)

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 160 °C), m/z (%): 283 (5) [M]+, 255 (93), 227 (93), 209 (100), 198 (40), 182 (15), 169 (13), 155 (14), 136 (21), 127 (14), 118 (51), 110 (25), 102 (40), 89 (31), 77 (14), 69 (26).HRMS–EI (C14H13O2N5) (m/z): [M]+ Calcd 283.1064; Found 283.1062.
DOI: 10.14272/jzsbupsaiwvyfe-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H13N5O2/c1-2-21-14(20)11-8-15-17-13(11)19-9-12(16-18-19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,15,17)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 14.02 (s, 1H), 9.00 (s, 1H), 8.63 (s, 1H), 7.95–7.93 (m, 2H), 7.49 (t, J = 7.7 Hz, 2H), 7.40–7.36 (m, 1H), 4.12 (q, J = 7.1 Hz, 2H), 1.10 (t, J = 7.1 Hz, 3H).
DOI: 10.14272/asyitvizqlpdsi-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-azido-5-methyl-1H-pyrazole)
title: InChI=1S/C4H5N5/c1-3-2-4(7-6-3)8-9-5/h2H,1H3,(H,6,7)

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 30 °C), m/z (%): 123 (100) [M]+, 95 (48), 66 (32), 64 (20), 52 (31).HRMS–EI (C4H5N5) (m/z): [M]+ Calcd 123.0539; Found 123.0541.
DOI: 10.14272/asyitvizqlpdsi-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-azido-5-methyl-1H-pyrazole)
title: InChI=1S/C4H5N5/c1-3-2-4(7-6-3)8-9-5/h2H,1H3,(H,6,7)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 10.49 (br, s, 1H), 5.77 (s, 1H), 2.33 (s, 3H).
DOI: 10.14272/asyitvizqlpdsi-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-azido-5-methyl-1H-pyrazole)
title: InChI=1S/C4H5N5/c1-3-2-4(7-6-3)8-9-5/h2H,1H3,(H,6,7)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 148.5, 141.7, 95.1, 11.2.
DOI: 10.14272/asyitvizqlpdsi-uhfffaoysa-n.1
title: 3-azido-5-methyl-1H-pyrazole
title: InChI=1S/C4H5N5/c1-3-2-4(7-6-3)8-9-5/h2H,1H3,(H,6,7)

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/C4H5N5/c1-3-2-4(7-6-3)8-9-5/h2H,1H3,(H,6,7), and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1cc([nH]n1)C, and by the IUPAC name[cheminf_000107]: 3-azido-5-methyl-1H-pyrazole.
 
 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-17796

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 73.2 - 74.7 (°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)
 
 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/asyitvizqlpdsi-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-azido-5-methyl-1H-pyrazole)
title: InChI=1S/C4H5N5/c1-3-2-4(7-6-3)8-9-5/h2H,1H3,(H,6,7)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3196 (w), 3129 (m), 3108 (m), 3082 (w), 3033 (w), 2982 (m), 2953 (m), 2925 (m), 2874 (m), 2851 (m), 2775 (m), 2731 (m), 2591 (w), 2516 (w), 2490 (w), 2397 (w), 2380 (w), 2116 (vs), 2038 (m), 2026 (m), 1655 (w), 1592 (s), 1453 (vs), 1432 (vs), 1380 (m), 1307 (m), 1261 (s), 1248 (vs), 1163 (s), 1055 (w), 1021 (vs), 1000 (vs), 860 (s), 817 (s), 795 (s), 761 (s), 747 (vs), 738 (vs), 683 (w), 664 (s), 633 (w), 527 (m), 516 (m), 445 (m), 381 (w) cm–1.
DOI: 10.14272/pwkbprhbedyorh-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (methyl 1-(1H-pyrazol-5-yl)triazole-4-carboxylate)
title: InChI=1S/C7H7N5O2/c1-14-7(13)5-4-12(11-9-5)6-2-3-8-10-6/h2-4H,1H3,(H,8,10)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.6084/m9.figshare.23831049
title: Supplementary data for: Excessive free fatty acids sensing in pituitary lactotrophs elicits liver steatosis by decreasing prolactin levels

description: Supplementary data for: Excessive free fatty acids sensing in pituitary lactotrophs elicits liver steatosis by decreasing prolactin levels
DOI: 10.14272/pwkbprhbedyorh-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (methyl 1-(1H-pyrazol-5-yl)triazole-4-carboxylate)
title: InChI=1S/C7H7N5O2/c1-14-7(13)5-4-12(11-9-5)6-2-3-8-10-6/h2-4H,1H3,(H,8,10)

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 120 °C), m/z (%): 193 (24) [M]+, 164 (19), 134 (100), 122 (29), 106 (53), 94 (16), 81 (12), 78 (10), 52 (27).HRMS–EI (C7H7O2N5) (m/z): [M]+ Calcd 193.0594; Found 193.0596.
DOI: 10.14272/pwkbprhbedyorh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 1-(1H-pyrazol-5-yl)triazole-4-carboxylate)
title: InChI=1S/C7H7N5O2/c1-14-7(13)5-4-12(11-9-5)6-2-3-8-10-6/h2-4H,1H3,(H,8,10)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 13.36 (s, 1H), 9.16 (s, 1H), 7.98 (dd, J = 1.7 Hz, J = 2.3 Hz, 1H), 6.78 (t, J = 2.2 Hz, 1H), 3.87 (s, 3H). Impurities: The spectrum contains water at 3.39 ppm.
DOI: 10.14272/pwkbprhbedyorh-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (methyl 1-(1H-pyrazol-5-yl)triazole-4-carboxylate)
title: InChI=1S/C7H7N5O2/c1-14-7(13)5-4-12(11-9-5)6-2-3-8-10-6/h2-4H,1H3,(H,8,10)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pwkbprhbedyorh-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) (methyl 1-(1H-pyrazol-5-yl)triazole-4-carboxylate)
title: InChI=1S/C7H7N5O2/c1-14-7(13)5-4-12(11-9-5)6-2-3-8-10-6/h2-4H,1H3,(H,8,10)

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/pwkbprhbedyorh-uhfffaoysa-n.1
title: methyl 1-(1H-pyrazol-5-yl)triazole-4-carboxylate
title: InChI=1S/C7H7N5O2/c1-14-7(13)5-4-12(11-9-5)6-2-3-8-10-6/h2-4H,1H3,(H,8,10)

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/C7H7N5O2/c1-14-7(13)5-4-12(11-9-5)6-2-3-8-10-6/h2-4H,1H3,(H,8,10), and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1nnn(c1)c1n[nH]cc1, and by the IUPAC name[cheminf_000107]: methyl 1-(1H-pyrazol-5-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-20624

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 226.0 - 229.7 (°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: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: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/pwkbprhbedyorh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 1-(1H-pyrazol-5-yl)triazole-4-carboxylate)
title: InChI=1S/C7H7N5O2/c1-14-7(13)5-4-12(11-9-5)6-2-3-8-10-6/h2-4H,1H3,(H,8,10)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 160.5 (Cq), 145.2 (Cq), 139.0 (Cq), 131.5 (CH), 126.7 (CH), 97.1 (CH), 52.0 (CH3).
DOI: 10.14272/pwkbprhbedyorh-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (methyl 1-(1H-pyrazol-5-yl)triazole-4-carboxylate)
title: InChI=1S/C7H7N5O2/c1-14-7(13)5-4-12(11-9-5)6-2-3-8-10-6/h2-4H,1H3,(H,8,10)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/pwkbprhbedyorh-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (methyl 1-(1H-pyrazol-5-yl)triazole-4-carboxylate)
title: InChI=1S/C7H7N5O2/c1-14-7(13)5-4-12(11-9-5)6-2-3-8-10-6/h2-4H,1H3,(H,8,10)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3162 (m), 3153 (m), 3132 (m), 2985 (w), 2966 (w), 2921 (m), 2851 (w), 1724 (vs), 1547 (s), 1538 (s), 1475 (w), 1436 (s), 1397 (s), 1387 (m), 1377 (m), 1354 (s), 1275 (w), 1259 (vs), 1230 (w), 1205 (vs), 1160 (s), 1099 (m), 1071 (s), 1047 (vs), 1040 (vs), 1013 (s), 946 (w), 935 (s), 924 (s), 878 (s), 839 (vs), 824 (vs), 807 (vs), 769 (vs), 693 (s), 613 (s), 554 (m), 473 (m), 439 (s), 416 (w), 388 (w) cm–1.
DOI: 10.14272/rztmduayrstlaq-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H15N5O2/c1-19-12(18)10-8-17(15-13-10)11-6-7-16(14-11)9-4-2-3-5-9/h6-9H,2-5H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rztmduayrstlaq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H15N5O2/c1-19-12(18)10-8-17(15-13-10)11-6-7-16(14-11)9-4-2-3-5-9/h6-9H,2-5H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 161.1 (Cq), 145.0 (Cq), 139.7 (Cq), 130.0 (CH) , 125.0 (CH), 97.1 (CH), 63.7 (CH), 52.2 (CH3), 33.0 (CH2, 2C), 24.1 (CH2, 2C).
DOI: 10.14272/rztmduayrstlaq-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C12H15N5O2/c1-19-12(18)10-8-17(15-13-10)11-6-7-16(14-11)9-4-2-3-5-9/h6-9H,2-5H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/rztmduayrstlaq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H15N5O2/c1-19-12(18)10-8-17(15-13-10)11-6-7-16(14-11)9-4-2-3-5-9/h6-9H,2-5H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)