cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/vtypyireekhmkl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C21H18BrN5O2/c1-2-29-21(28)18-13-26(12-15-8-10-17(22)11-9-15)24-20(18)27-14-19(23-25-27)16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 452/454 (97/100) [M+1]+, 426 (10), 423/425 (12/14), 219 (14), 191 (14), 180 (10), 169/171 (59/59), 165/167 (12/11), 154 (33), 147 (25), 136 (43), 115/117 (26/23), 105/107 (28/27), 91 (88).HRMS–FAB (C21H19O2N5Br) (m/z): [M + H]+ Calcd 452.0717; Found 452.0716.The higher masses are impurities from the device.
DOI: 10.14272/vtypyireekhmkl-uhfffaoysa-n.1
title: ethyl 1-(4-bromobenzyl)-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C21H18BrN5O2/c1-2-29-21(28)18-13-26(12-15-8-10-17(22)11-9-15)24-20(18)27-14-19(23-25-27)16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3

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/C21H18BrN5O2/c1-2-29-21(28)18-13-26(12-15-8-10-17(22)11-9-15)24-20(18)27-14-19(23-25-27)16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1n1nnc(c1)c1ccccc1)Cc1ccc(cc1)Br, 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-18161

 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: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/yerioovhzogenu-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C19H22BrN5O2/c1-3-5-6-16-12-25(23-21-16)18-17(19(26)27-4-2)13-24(22-18)11-14-7-9-15(20)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/yerioovhzogenu-uhfffaoysa-n.1
title: ethyl 1-(4-bromobenzyl)-3-(4-butyl-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C19H22BrN5O2/c1-3-5-6-16-12-25(23-21-16)18-17(19(26)27-4-2)13-24(22-18)11-14-7-9-15(20)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3

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/C19H22BrN5O2/c1-3-5-6-16-12-25(23-21-16)18-17(19(26)27-4-2)13-24(22-18)11-14-7-9-15(20)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1nn(cc1C(=O)OCC)Cc1ccc(cc1)Br, 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-18171

 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: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/yerioovhzogenu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H22BrN5O2/c1-3-5-6-16-12-25(23-21-16)18-17(19(26)27-4-2)13-24(22-18)11-14-7-9-15(20)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.94 (s, 2H), 7.52–z7.49 (m, 2H), 7.21–7.18 (m, 2H), 5.28 (s, 2H), 4.19 (q, J = 7.2 Hz, 2H), 2.79 (t, J = 7.6 Hz, 2H), 1.70 (quint, J = 7.5 Hz, 2H), 1.41 (h, J = 7.4 Hz, 2H), 1.22 (t, J = 7.1 Hz, 3H), 0.93 (t, J = 7.4 Hz, 3H).
DOI: 10.14272/yerioovhzogenu-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H22BrN5O2/c1-3-5-6-16-12-25(23-21-16)18-17(19(26)27-4-2)13-24(22-18)11-14-7-9-15(20)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 432/434 (100/92), 404 (10), 169/171 (49/48), 109 (12), 105 (13), 91 (31).HRMS–FAB (C19H23O2N5Br) (m/z): [M + H]+ Calcd 432.1030; Found 432.1031.The higher masses are impurities from the device.
DOI: 10.14272/yerioovhzogenu-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H22BrN5O2/c1-3-5-6-16-12-25(23-21-16)18-17(19(26)27-4-2)13-24(22-18)11-14-7-9-15(20)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/yerioovhzogenu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H22BrN5O2/c1-3-5-6-16-12-25(23-21-16)18-17(19(26)27-4-2)13-24(22-18)11-14-7-9-15(20)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2956 (w), 2929 (w), 2870 (w), 2860 (w), 1717 (vs), 1594 (w), 1548 (vs), 1533 (vs), 1489 (s), 1458 (m), 1441 (m), 1405 (m), 1368 (m), 1329 (m), 1300 (m), 1241 (vs), 1154 (vs), 1112 (vs), 1071 (s), 1038 (vs), 1011 (vs), 983 (s), 911 (m), 839 (s), 803 (vs), 771 (vs), 755 (vs), 731 (vs), 693 (m), 650 (m), 613 (m), 585 (m), 516 (m), 475 (m) cm–1.
DOI: 10.14272/yerioovhzogenu-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H22BrN5O2/c1-3-5-6-16-12-25(23-21-16)18-17(19(26)27-4-2)13-24(22-18)11-14-7-9-15(20)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 160.8 (Cq), 147.6 (Cq), 144.9 (Cq), 134.7 (CH), 133.1 (Cq), 132.2 (CH, 2C), 129.9 (CH, 2C), 123.1 (Cq), 123.0 (CH), 108.1 (Cq), 60.7 (CH2), 56.4 (CH2), 31.4 (CH2), 25.1 (CH2), 22.2 (CH2), 14.0 (CH3), 13.7 (CH3).
DOI: 10.14272/yerioovhzogenu-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H22BrN5O2/c1-3-5-6-16-12-25(23-21-16)18-17(19(26)27-4-2)13-24(22-18)11-14-7-9-15(20)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/yerioovhzogenu-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C19H22BrN5O2/c1-3-5-6-16-12-25(23-21-16)18-17(19(26)27-4-2)13-24(22-18)11-14-7-9-15(20)10-8-14/h7-10,12-13H,3-6,11H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/jigngclnwamkpg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H18BrN5O4/c1-3-27-18(26)16-10-23(8-13-4-6-14(19)7-5-13)21-17(16)24-9-15(20-22-24)11-28-12(2)25/h4-7,9-10H,3,8,11H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 170.7 (Cq), 160.7 (Cq), 144.5 (Cq), 142.0 (Cq), 134.8 (CH), 133.0 (Cq), 132.3 (CH, 2C), 129.9 (CH, 2C), 126.2 (CH), 123.1 (Cq), 108.3 (Cq), 60.9 (CH2), 57.3 (CH2), 56.5 (CH2), 20.8 (CH3), 14.0 (CH3).
DOI: 10.14272/jigngclnwamkpg-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H18BrN5O4/c1-3-27-18(26)16-10-23(8-13-4-6-14(19)7-5-13)21-17(16)24-9-15(20-22-24)11-28-12(2)25/h4-7,9-10H,3,8,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jigngclnwamkpg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H18BrN5O4/c1-3-27-18(26)16-10-23(8-13-4-6-14(19)7-5-13)21-17(16)24-9-15(20-22-24)11-28-12(2)25/h4-7,9-10H,3,8,11H2,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 448/450 (20/20) [M+1]+, 169/171 (100/96), 154 (11), 146 (11), 136 (17), 133 (70), 128 (12), 115 (16), 105/107 (16/12), 105 (16), 91 (48).HRMS–FAB (C18H19O4N5Br) (m/z): [M + H]+ Calcd 448.0615; Found 448.0613.The higher masses are impurities from the device.
DOI: 10.14272/jigngclnwamkpg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H18BrN5O4/c1-3-27-18(26)16-10-23(8-13-4-6-14(19)7-5-13)21-17(16)24-9-15(20-22-24)11-28-12(2)25/h4-7,9-10H,3,8,11H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3133 (vw), 2980 (w), 1717 (vs), 1595 (w), 1540 (s), 1489 (m), 1441 (m), 1407 (m), 1381 (m), 1364 (s), 1333 (m), 1302 (w), 1237 (vs), 1156 (vs), 1113 (vs), 1071 (s), 1026 (vs), 1013 (vs), 987 (s), 912 (m), 839 (s), 805 (s), 771 (vs), 755 (s), 731 (vs), 694 (m), 663 (w), 647 (m), 620 (m), 603 (m), 586 (m), 514 (m), 489 (m), 477 (m), 402 (w) cm–1.
DOI: 10.14272/jigngclnwamkpg-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C18H18BrN5O4/c1-3-27-18(26)16-10-23(8-13-4-6-14(19)7-5-13)21-17(16)24-9-15(20-22-24)11-28-12(2)25/h4-7,9-10H,3,8,11H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/jigngclnwamkpg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H18BrN5O4/c1-3-27-18(26)16-10-23(8-13-4-6-14(19)7-5-13)21-17(16)24-9-15(20-22-24)11-28-12(2)25/h4-7,9-10H,3,8,11H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.26 (s, 1H), 7.96 (s, 1H), 7.53–7.50 (m, 2H), 7.22–7.19 (m, 2H), 5.29 (d, J = 4.0 Hz, 4H), 4.20 (q, J = 7.2 Hz, 2H), 2.07 (s, 3H), 1.22 (t, J = 7.1 Hz, 3H). Impurities: ethyl acetate at 4.10 (q), 2.03 (s) and 1.30 (t)
DOI: 10.14272/jigngclnwamkpg-uhfffaoysa-n.1
title: ethyl 3-(4-(acetoxymethyl)-1H-1,2,3-triazol-1-yl)-1-(4-bromobenzyl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C18H18BrN5O4/c1-3-27-18(26)16-10-23(8-13-4-6-14(19)7-5-13)21-17(16)24-9-15(20-22-24)11-28-12(2)25/h4-7,9-10H,3,8,11H2,1-2H3

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/C18H18BrN5O4/c1-3-27-18(26)16-10-23(8-13-4-6-14(19)7-5-13)21-17(16)24-9-15(20-22-24)11-28-12(2)25/h4-7,9-10H,3,8,11H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1n1nnc(c1)COC(=O)C)Cc1ccc(cc1)Br, 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-18181

 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: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/jigngclnwamkpg-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C18H18BrN5O4/c1-3-27-18(26)16-10-23(8-13-4-6-14(19)7-5-13)21-17(16)24-9-15(20-22-24)11-28-12(2)25/h4-7,9-10H,3,8,11H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/jigngclnwamkpg-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H18BrN5O4/c1-3-27-18(26)16-10-23(8-13-4-6-14(19)7-5-13)21-17(16)24-9-15(20-22-24)11-28-12(2)25/h4-7,9-10H,3,8,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kjmwcyalhnepdx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H20N6O3/c1-3-32-23(30)20-14-28(13-17-6-4-5-16(11-17)12-24)26-22(20)29-15-21(25-27-29)18-7-9-19(31-2)10-8-18/h4-11,14-15H,3,13H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 160.7 (Cq), 159.6 (Cq), 146.9 (Cq), 145.0 (Cq), 135.9 (Cq), 135.3 (CH), 132.4 (CH), 132.3 (CH), 131.4 (CH), 130.0 (CH), 127.1 (CH, 2C), 122.7 (Cq), 121.1 (CH), 118.0 (Cq), 114.2 (CH, 2C), 113.1 (Cq), 108.4 (Cq), 60.9 (CH2), 56.0 (CH2), 55.2 (CH3), 14.0 (CH3).
DOI: 10.14272/kjmwcyalhnepdx-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C23H20N6O3/c1-3-32-23(30)20-14-28(13-17-6-4-5-16(11-17)12-24)26-22(20)29-15-21(25-27-29)18-7-9-19(31-2)10-8-18/h4-11,14-15H,3,13H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/kjmwcyalhnepdx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H20N6O3/c1-3-32-23(30)20-14-28(13-17-6-4-5-16(11-17)12-24)26-22(20)29-15-21(25-27-29)18-7-9-19(31-2)10-8-18/h4-11,14-15H,3,13H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.37 (s, 1H), 8.09 (s, 1H), 7.83–7.79 (m, 2H), 7.64–7.56 (m, 3H), 7.49 (pseudo-t, J = 7.7 Hz, 1H), 6.98–6.94 (m, 2H), 5.39 (s, 2H), 4.22 (q, J = 7.1 Hz, 2H), 3.83 (s, 3H), 1.22 (t, J = 7.2 Hz, 3H).
DOI: 10.14272/kjmwcyalhnepdx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H20N6O3/c1-3-32-23(30)20-14-28(13-17-6-4-5-16(11-17)12-24)26-22(20)29-15-21(25-27-29)18-7-9-19(31-2)10-8-18/h4-11,14-15H,3,13H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3138 (w), 2992 (w), 2955 (w), 2938 (w), 2929 (w), 2907 (w), 2232 (w), 1715 (vs), 1615 (w), 1547 (s), 1537 (s), 1494 (s), 1486 (s), 1480 (s), 1458 (m), 1441 (m), 1428 (w), 1402 (m), 1373 (w), 1361 (w), 1336 (w), 1323 (w), 1288 (m), 1262 (vs), 1247 (vs), 1235 (vs), 1205 (w), 1179 (vs), 1167 (vs), 1136 (vs), 1113 (m), 1085 (vs), 1020 (vs), 989 (s), 966 (w), 952 (w), 932 (w), 908 (w), 873 (w), 843 (vs), 813 (m), 802 (vs), 773 (vs), 755 (vs), 724 (s), 703 (w), 687 (s), 662 (w), 652 (w), 639 (w), 618 (s), 605 (w), 586 (s), 564 (w), 552 (w), 533 (s), 509 (w), 466 (m), 435 (w), 411 (w), 402 (w), 382 (w) cm–1.
DOI: 10.14272/kjmwcyalhnepdx-uhfffaoysa-n.1
title: ethyl 1-(3-cyanobenzyl)-3-(4-(4-methoxyphenyl)-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C23H20N6O3/c1-3-32-23(30)20-14-28(13-17-6-4-5-16(11-17)12-24)26-22(20)29-15-21(25-27-29)18-7-9-19(31-2)10-8-18/h4-11,14-15H,3,13H2,1-2H3

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/C23H20N6O3/c1-3-32-23(30)20-14-28(13-17-6-4-5-16(11-17)12-24)26-22(20)29-15-21(25-27-29)18-7-9-19(31-2)10-8-18/h4-11,14-15H,3,13H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1cn(nc1n1nnc(c1)c1ccc(cc1)OC)Cc1cccc(c1)C#N, 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-18191

 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: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/kjmwcyalhnepdx-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H20N6O3/c1-3-32-23(30)20-14-28(13-17-6-4-5-16(11-17)12-24)26-22(20)29-15-21(25-27-29)18-7-9-19(31-2)10-8-18/h4-11,14-15H,3,13H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kjmwcyalhnepdx-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H20N6O3/c1-3-32-23(30)20-14-28(13-17-6-4-5-16(11-17)12-24)26-22(20)29-15-21(25-27-29)18-7-9-19(31-2)10-8-18/h4-11,14-15H,3,13H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kjmwcyalhnepdx-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C23H20N6O3/c1-3-32-23(30)20-14-28(13-17-6-4-5-16(11-17)12-24)26-22(20)29-15-21(25-27-29)18-7-9-19(31-2)10-8-18/h4-11,14-15H,3,13H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/kjmwcyalhnepdx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C23H20N6O3/c1-3-32-23(30)20-14-28(13-17-6-4-5-16(11-17)12-24)26-22(20)29-15-21(25-27-29)18-7-9-19(31-2)10-8-18/h4-11,14-15H,3,13H2,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 429 (100) [M+1]+, 400 (13), 284 (12), 154 (11), 147 (17), 136 (19), 131 (12), 129 (12), 121 (20), 119 (11), 116 (22), 109 (14), 107 (11), 105 (15), 97 (17), 95 (21), 93 (12), 91 (41), 89 (11).HRMS–FAB (C23H21O3N6) (m/z): [M + H]+ Calcd 429.1670; Found 429.1668.The higher masses are impurities from the device.
DOI: 10.14272/rjxqilxrdfyrbg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H19N7O4/c1-2-36-25(35)21-15-30(12-17-7-5-6-16(10-17)11-26)28-22(21)32-14-18(27-29-32)13-31-23(33)19-8-3-4-9-20(19)24(31)34/h3-10,14-15H,2,12-13H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 167.4 (Cq, 2C), 160.5 (Cq), 144.6 (Cq), 142.0 (Cq), 135.9 (Cq), 135.3 (CH), 134.0 (CH, 2C), 132.4 (CH), 132.3 (CH), 131.9 (Cq, 2C), 131.4 (CH), 129.9 (CH), 125.4 (CH), 123.3 (CH, 2C), 117.9 (Cq), 113.1 (Cq), 108.7 (Cq), 60.9 (CH2), 56.0 (CH2), 32.8 (CH2), 13.9 (CH3).