cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ijeprrmqecalcs-wukndpdisa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H22N6/c1-9(2)18(10(3)4)17-16-13-12(7-14)8-15-19(13)11(5)6/h8-11H,1-6H3/b17-16+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.64 (s, 1H), 5.19 (sept, J = 6.9 Hz, 1H), 4.89 (sept, J = 6.6 Hz, 1H), 4.10 (sept, J = 6.5 Hz, 1H), 1.48 (d, J = 3.8 Hz, 6H), 1.46 (d, J = 3.7 Hz, 6H), 1.31 (d, J = 6.7 Hz, 6H).
DOI: 10.14272/ijeprrmqecalcs-wukndpdisa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H22N6/c1-9(2)18(10(3)4)17-16-13-12(7-14)8-15-19(13)11(5)6/h8-11H,1-6H3/b17-16+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xuzxralopoufgp-bmradrmjsa-n.1
title: (E)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1-isopropyl-1H-pyrazole-4-carbonitrile
title: InChI=1S/C13H22N6/c1-9(2)18-8-12(7-14)13(16-18)15-17-19(10(3)4)11(5)6/h8-11H,1-6H3/b17-15+

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/C13H22N6/c1-9(2)18-8-12(7-14)13(16-18)15-17-19(10(3)4)11(5)6/h8-11H,1-6H3/b17-15+, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cn(nc1/N=N/N(C(C)C)C(C)C)C(C)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-24549

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 103.8 - 104.7 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H 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/xuzxralopoufgp-bmradrmjsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C13H22N6/c1-9(2)18-8-12(7-14)13(16-18)15-17-19(10(3)4)11(5)6/h8-11H,1-6H3/b17-15+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xuzxralopoufgp-bmradrmjsa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C13H22N6/c1-9(2)18-8-12(7-14)13(16-18)15-17-19(10(3)4)11(5)6/h8-11H,1-6H3/b17-15+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ijeprrmqecalcs-wukndpdisa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C13H22N6/c1-9(2)18(10(3)4)17-16-13-12(7-14)8-15-19(13)11(5)6/h8-11H,1-6H3/b17-16+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ijeprrmqecalcs-wukndpdisa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C13H22N6/c1-9(2)18(10(3)4)17-16-13-12(7-14)8-15-19(13)11(5)6/h8-11H,1-6H3/b17-16+

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
 
 MS (FAB, Matrix: 3-NBA): m/z (%) = 264 (15) [M+2H]+, 263 (100) [M+H]+, 262 (43) [M]+, 162 (10), 100 (11).HRMS–FAB (m/z): [M+H]+ Calcd for C13H23N6, 263.1984; Found, 263.1984.
DOI: 10.14272/xuzxralopoufgp-bmradrmjsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H22N6/c1-9(2)18-8-12(7-14)13(16-18)15-17-19(10(3)4)11(5)6/h8-11H,1-6H3/b17-15+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3118 (w), 3060 (vw), 2975 (m), 2929 (w), 2876 (w), 2225 (m), 2169 (vw), 1540 (m), 1463 (w), 1453 (w), 1439 (w), 1405 (vs), 1384 (vs), 1364 (vs), 1254 (vs), 1225 (vs), 1190 (m), 1181 (m), 1150 (vs), 1129 (s), 1101 (s), 1074 (w), 1028 (s), 997 (m), 946 (w), 929 (w), 909 (w), 880 (w), 839 (m), 764 (vw), 720 (w), 681 (w), 643 (w), 629 (m), 557 (w), 538 (w), 469 (w), 421 (vw) cm–1.
DOI: 10.14272/xuzxralopoufgp-bmradrmjsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H22N6/c1-9(2)18-8-12(7-14)13(16-18)15-17-19(10(3)4)11(5)6/h8-11H,1-6H3/b17-15+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ijeprrmqecalcs-wukndpdisa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H22N6/c1-9(2)18(10(3)4)17-16-13-12(7-14)8-15-19(13)11(5)6/h8-11H,1-6H3/b17-16+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3111 (vw), 2970 (w), 2934 (w), 2873 (vw), 2221 (m), 1680 (vw), 1534 (m), 1483 (w), 1469 (w), 1426 (vs), 1400 (vs), 1380 (vs), 1366 (vs), 1276 (s), 1259 (m), 1218 (s), 1193 (w), 1174 (m), 1153 (m), 1132 (m), 1098 (vs), 1060 (w), 1031 (w), 1024 (w), 1003 (vs), 932 (w), 908 (m), 884 (w), 841 (m), 734 (vw), 714 (w), 703 (w), 657 (w), 633 (w), 592 (w), 551 (w), 526 (m), 460 (w), 443 (w), 419 (vw), 405 (vw), 391 (vw) cm–1.
DOI: 10.14272/ijeprrmqecalcs-wukndpdisa-n.1
title: (E)-5-(3,3-diisopropyltriaz-1-en-1-yl)-1-isopropyl-1H-pyrazole-4-carbonitrile
title: InChI=1S/C13H22N6/c1-9(2)18(10(3)4)17-16-13-12(7-14)8-15-19(13)11(5)6/h8-11H,1-6H3/b17-16+

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/C13H22N6/c1-9(2)18(10(3)4)17-16-13-12(7-14)8-15-19(13)11(5)6/h8-11H,1-6H3/b17-16+, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cnn(c1/N=N/N(C(C)C)C(C)C)C(C)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-24557

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 102.1 - 102.6 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H 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/xuzxralopoufgp-bmradrmjsa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C13H22N6/c1-9(2)18-8-12(7-14)13(16-18)15-17-19(10(3)4)11(5)6/h8-11H,1-6H3/b17-15+

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
 
 MS (FAB, Matrix: 3-NBA): m/z (%) = 264 (16) [M+2H]+, 263 (100) [M+H]+, 262 (25) [M]+, 162 (35), 154 (10), 136 (10), 100 (24).HRMS–FAB (m/z): [M+H]+ calcd for C13H23N6, 263.1984; found, 263.1986.
DOI: 10.14272/xuzxralopoufgp-bmradrmjsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H22N6/c1-9(2)18-8-12(7-14)13(16-18)15-17-19(10(3)4)11(5)6/h8-11H,1-6H3/b17-15+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.70 (s, 1H), 5.47 (sept, J = 6.7 Hz, 1H), 4.41 (sept, J = 6.7 Hz, 1H), 4.02 (sept, J = 6.5 Hz, 1H), 1.53 (d, J = 6.7 Hz, 6H), 1.45 (d, J = 6.6 Hz, 6H), 1.24 (d, J = 6.7 Hz, 6H).
DOI: 10.14272/ijeprrmqecalcs-wukndpdisa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H22N6/c1-9(2)18(10(3)4)17-16-13-12(7-14)8-15-19(13)11(5)6/h8-11H,1-6H3/b17-16+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ijeprrmqecalcs-wukndpdisa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H22N6/c1-9(2)18(10(3)4)17-16-13-12(7-14)8-15-19(13)11(5)6/h8-11H,1-6H3/b17-16+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 153.7 (Cq), 141.7 (CH), 116.1 (Cq), 77.4 (Cq), 51.1 (CH), 49.7 (CH), 47.7 (CH), 23.1 (CH3, 2C), 21.8 (CH3, 2C), 18.9 (CH3, 2C).
DOI: 10.14272/xuzxralopoufgp-bmradrmjsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H22N6/c1-9(2)18-8-12(7-14)13(16-18)15-17-19(10(3)4)11(5)6/h8-11H,1-6H3/b17-15+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 162.5 (Cq), 133.2 (CH), 115.5 (Cq), 80.1 (Cq), 54.8 (CH), 49.5 (CH), 46.1 (CH), 23.2 (CH3, 2C), 22.4 (CH3, 2C), 19.2 (CH3, 2C).
DOI: 10.14272/ijeprrmqecalcs-wukndpdisa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C13H22N6/c1-9(2)18(10(3)4)17-16-13-12(7-14)8-15-19(13)11(5)6/h8-11H,1-6H3/b17-16+

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/hkyhacnkjzvdcn-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C20H19N5O/c1-15-12-20(22-24(15)13-16-6-4-3-5-7-16)25-14-19(21-23-25)17-8-10-18(26-2)11-9-17/h3-12,14H,13H2,1-2H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/hkyhacnkjzvdcn-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H19N5O/c1-15-12-20(22-24(15)13-16-6-4-3-5-7-16)25-14-19(21-23-25)17-8-10-18(26-2)11-9-17/h3-12,14H,13H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hkyhacnkjzvdcn-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C20H19N5O/c1-15-12-20(22-24(15)13-16-6-4-3-5-7-16)25-14-19(21-23-25)17-8-10-18(26-2)11-9-17/h3-12,14H,13H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/hkyhacnkjzvdcn-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H19N5O/c1-15-12-20(22-24(15)13-16-6-4-3-5-7-16)25-14-19(21-23-25)17-8-10-18(26-2)11-9-17/h3-12,14H,13H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hkyhacnkjzvdcn-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C20H19N5O/c1-15-12-20(22-24(15)13-16-6-4-3-5-7-16)25-14-19(21-23-25)17-8-10-18(26-2)11-9-17/h3-12,14H,13H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/hkyhacnkjzvdcn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H19N5O/c1-15-12-20(22-24(15)13-16-6-4-3-5-7-16)25-14-19(21-23-25)17-8-10-18(26-2)11-9-17/h3-12,14H,13H2,1-2H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 346 (100) [M+1]+, 318 (10), 226 (16), 91 (34). HRMS–FAB (C20H20ON5) (m/z): [M + H]+ Calcd 346.1662; Found 346.1661.
DOI: 10.14272/hkyhacnkjzvdcn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H19N5O/c1-15-12-20(22-24(15)13-16-6-4-3-5-7-16)25-14-19(21-23-25)17-8-10-18(26-2)11-9-17/h3-12,14H,13H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.34 (s, 1H), 7.86–7.82 (m, 2H), 7.38–7.29 (m, 3H), 7.17–7.15 (m, 2H), 7.01–6.97 (m, 2H), 6.61 (d, J = 0.6 Hz, 1H), 5.31 (s, 2H), 3.86 (s, 3H), 2.28 (s, 3H).
DOI: 10.14272/hkyhacnkjzvdcn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H19N5O/c1-15-12-20(22-24(15)13-16-6-4-3-5-7-16)25-14-19(21-23-25)17-8-10-18(26-2)11-9-17/h3-12,14H,13H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 159.7 (Cq), 147.4 (Cq), 145.6 (Cq), 141.1 (Cq), 136.1 (Cq), 128.9 (CH, 2C), 128.0 (CH), 127.2 (CH, 2C), 126.7 (CH, 2C), 123.1 (Cq), 116.2 (CH), 114.3 (CH, 2C), 97.4 (CH), 55.3 (CH3), 53.3 (CH2), 11.5 (CH3).
DOI: 10.14272/hkyhacnkjzvdcn-uhfffaoysa-n.1
title: 1-(1-benzyl-5-methyl-1H-pyrazol-3-yl)-4-(4-methoxyphenyl)-1H-1,2,3-triazole
title: InChI=1S/C20H19N5O/c1-15-12-20(22-24(15)13-16-6-4-3-5-7-16)25-14-19(21-23-25)17-8-10-18(26-2)11-9-17/h3-12,14H,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/C20H19N5O/c1-15-12-20(22-24(15)13-16-6-4-3-5-7-16)25-14-19(21-23-25)17-8-10-18(26-2)11-9-17/h3-12,14H,13H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)c1nnn(c1)c1nn(c(c1)C)Cc1ccccc1, 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-24360

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 109.0 - 110.8 (°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: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/hkyhacnkjzvdcn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H19N5O/c1-15-12-20(22-24(15)13-16-6-4-3-5-7-16)25-14-19(21-23-25)17-8-10-18(26-2)11-9-17/h3-12,14H,13H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3148 (w), 2928 (w), 2834 (w), 1615 (w), 1561 (s), 1538 (m), 1499 (vs), 1482 (vs), 1456 (w), 1442 (m), 1425 (m), 1397 (w), 1384 (w), 1353 (w), 1329 (w), 1302 (w), 1288 (s), 1241 (vs), 1200 (w), 1176 (s), 1116 (w), 1103 (w), 1055 (w), 1028 (vs), 989 (w), 973 (m), 959 (w), 948 (s), 924 (w), 834 (vs), 820 (w), 800 (m), 783 (vs), 732 (vs), 703 (vs), 666 (s), 633 (m), 615 (vs), 577 (s), 545 (w), 528 (s), 470 (m), 460 (m), 399 (w) cm–1.
DOI: 10.14272/aqysaxxlchfegv-qzqoticosa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-benzyl-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazole-4-carbonitrile)
title: InChI=1S/C17H22N6/c1-13(2)23(14(3)4)21-20-17-16(10-18)11-19-22(17)12-15-8-6-5-7-9-15/h5-9,11,13-14H,12H2,1-4H3/b21-20+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.66 (s, 1H), 7.34–7.25 (m, 5H), 5.37 (s, 2H), 5.17 (sept, J = 6.6 Hz, 1H), 4.09 (sept, J = 6.5 Hz, 1H), 1.45 (d, J = 6.6 Hz, 6H), 1.27 (d, J = 6.6 Hz, 6H).
DOI: 10.14272/aonllywwgoimlr-xutluupisa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H22N6/c1-13(2)23(14(3)4)21-19-17-16(10-18)12-22(20-17)11-15-8-6-5-7-9-15/h5-9,12-14H,11H2,1-4H3/b21-19+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 162.8 (Cq), 135.5 (CH), 134.7 (Cq), 129.0 (CH, 2C), 128.7 (CH), 128.2 (CH, 2C), 115.1 (Cq), 81.4 (Cq), 56.7 (CH2), 49.8 (CH), 46.4 (CH), 23.2 (CH3, 2C), 19.2 (CH3, 2C).
DOI: 10.14272/aqysaxxlchfegv-qzqoticosa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (1-benzyl-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazole-4-carbonitrile)
title: InChI=1S/C17H22N6/c1-13(2)23(14(3)4)21-20-17-16(10-18)11-19-22(17)12-15-8-6-5-7-9-15/h5-9,11,13-14H,12H2,1-4H3/b21-20+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/aqysaxxlchfegv-qzqoticosa-n.2
title: (E)-1-benzyl-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C17H22N6/c1-13(2)23(14(3)4)21-20-17-16(10-18)11-19-22(17)12-15-8-6-5-7-9-15/h5-9,11,13-14H,12H2,1-4H3/b21-20+

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/C17H22N6/c1-13(2)23(14(3)4)21-20-17-16(10-18)11-19-22(17)12-15-8-6-5-7-9-15/h5-9,11,13-14H,12H2,1-4H3/b21-20+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1n(ncc1C#N)Cc1ccccc1)C, and by the IUPAC name[cheminf_000107]: 1-benzyl-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazole-4-carbonitrile.
 
 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-18340

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 123.8 - 124.9 (°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/aonllywwgoimlr-xutluupisa-n.2
title: (E)-1-benzyl-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C17H22N6/c1-13(2)23(14(3)4)21-19-17-16(10-18)12-22(20-17)11-15-8-6-5-7-9-15/h5-9,12-14H,11H2,1-4H3/b21-19+

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/C17H22N6/c1-13(2)23(14(3)4)21-19-17-16(10-18)12-22(20-17)11-15-8-6-5-7-9-15/h5-9,12-14H,11H2,1-4H3/b21-19+, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cn(nc1/N=N/N(C(C)C)C(C)C)Cc1ccccc1, 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-18331

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 138.1 - 138.9 (°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/aonllywwgoimlr-xutluupisa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H22N6/c1-13(2)23(14(3)4)21-19-17-16(10-18)12-22(20-17)11-15-8-6-5-7-9-15/h5-9,12-14H,11H2,1-4H3/b21-19+

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