cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3125 (vw), 3055 (vw), 2989 (w), 2976 (w), 2962 (w), 2934 (w), 2873 (vw), 2221 (s), 1625 (m), 1598 (m), 1540 (s), 1462 (m), 1439 (m), 1412 (vs), 1368 (s), 1356 (s), 1329 (w), 1317 (s), 1262 (vs), 1230 (s), 1188 (w), 1156 (vs), 1143 (m), 1119 (vs), 1099 (s), 1031 (s), 1014 (s), 997 (s), 976 (w), 948 (w), 909 (w), 892 (w), 873 (m), 849 (vs), 839 (vs), 796 (m), 734 (m), 718 (s), 690 (m), 654 (s), 633 (m), 612 (w), 582 (m), 561 (w), 535 (s), 521 (w), 510 (m), 476 (w), 466 (vw), 458 (w), 419 (vw), 375 (w) cm–1.
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) (1-[(3,5-difluorophenyl)methyl]-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazole-4-carbonitrile)
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.74 (s, 1H), 6.80–6.75 (m, 3H), 5.41 (sept, J = 6.8 Hz, 1H), 5.20 (s, 2H), 4.04 (sept, J = 6.7 Hz, 1H), 1.46 (d, J = 6.6 Hz, 6H), 1.25 (d, J = 6.8 Hz, 6H).
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (1-[(3,5-difluorophenyl)methyl]-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazole-4-carbonitrile)
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3128 (vw), 3072 (vw), 3058 (vw), 2985 (w), 2946 (w), 2880 (vw), 2218 (s), 1742 (vw), 1625 (m), 1599 (m), 1536 (m), 1493 (w), 1466 (m), 1446 (m), 1424 (vs), 1392 (w), 1366 (vs), 1349 (vs), 1315 (s), 1293 (w), 1271 (m), 1242 (s), 1221 (vs), 1205 (s), 1173 (m), 1164 (m), 1122 (vs), 1102 (vs), 1043 (w), 1028 (vs), 990 (m), 935 (s), 911 (m), 884 (w), 873 (m), 858 (vs), 847 (vs), 773 (s), 735 (w), 713 (s), 697 (m), 663 (m), 632 (s), 606 (m), 588 (m), 561 (m), 544 (m), 530 (s), 517 (m), 509 (m), 480 (w), 469 (w), 463 (w), 449 (w), 421 (w), 399 (w), 380 (w) cm–1.
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (1-[(3,5-difluorophenyl)methyl]-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazole-4-carbonitrile)
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-[(3,5-difluorophenyl)methyl]-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazole-4-carbonitrile)
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.68 (s, 1H), 6.79–6.70 (m, 3H), 5.33 (s, 2H), 5.15 (sept, J = 6.8 Hz, 1H), 4.12 (sept, J = 6.5 Hz, 1H), 1.47 (d, J = 6.6 Hz, 6H), 1.28 (d, J = 6.8 Hz, 6H).Impurities: This spectrum contains cyclohexane at 1.43 ppm
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-[(3,5-difluorophenyl)methyl]-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazole-4-carbonitrile)
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.1 (dd, J = 249.4, 12.7 Hz, Cq, 2C), 154.8 (Cq), 142.6 (CH), 140.1 (t, J = 8.9 Hz, Cq), 115.5 (Cq), 110.7 (dd, J = 6.9 Hz, J = 18.5 Hz, CH, 2C), 103.3 (t, J = 25.0 Hz, CH), 78.0 (Cq), 51.4 (CH), 51.3 (t, J = 2.3 Hz, CH2), 48.1 (CH), 23.1 (2C, CH3), 18.8 (2C, CH3).Impurities: This spectrum contains cyclohexane at 26.9 ppm.
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) (1-[(3,5-difluorophenyl)methyl]-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazole-4-carbonitrile)
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/wsqpcvjpbsudnz-xtqsdgftsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-21-17-14(8-20)10-24(22-17)9-13-5-15(18)7-16(19)6-13/h5-7,10-12H,9H2,1-4H3/b23-21+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, ppm) δ = -108.21–-108.29 (m).
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) (1-[(3,5-difluorophenyl)methyl]-5-[(E)-[di(propan-2-yl)amino]diazenyl]pyrazole-4-carbonitrile)
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zfewcqzpkgqxcj-ghvjwsgmsa-n.2
title: (E)-1-(3,5-difluorobenzyl)-5-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+

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/C17H20F2N6/c1-11(2)25(12(3)4)23-22-17-14(8-20)9-21-24(17)10-13-5-15(18)7-16(19)6-13/h5-7,9,11-12H,10H2,1-4H3/b23-22+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1n(ncc1C#N)Cc1cc(F)cc(c1)F)C, and by the IUPAC name[cheminf_000107]: 1-[(3,5-difluorophenyl)methyl]-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-19816

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 145.7 - 146.9 (°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: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.19626150
title: Dynamic mechanisms of strengthening and softening of coherent twin boundary via dislocation pile-up and cross-slip

description: Although cross-slip strongly affects the deformation of polycrystalline materials, the phenomenon is rarely studied in twinned face centered cubic (FCC) metals. Here we performed in-situ TEM nanoindentation on a twinned nickel bi-crystal. Multiple pile-ups were generated, with the first dislocations pinned at a coherent twin boundary (CTB) and multiple following dislocations cross-slipping within the matrix. Stress calculation revealed that the cross-slip events are made possible by the CTB, the first dislocations, and the favorable shear stress created jointly by external stress and dislocation interaction. These cross-slip events reduce tip stress and soften the material until inter-grain plasticity is eventually activated. <b>IMPACT STATEMENT</b> In-situ TEM nanoindentation reveals the characteristics of dislocation pinning, pile-ups and cross-slip along the twinning boundary in a twinned FCC metal for the first time.
DOI: 10.14272/gmoyqwjqiyzfie-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C17H14N6O4/c1-2-27-17(26)13-7-18-20-14(13)23-9-10(19-21-23)8-22-15(24)11-5-3-4-6-12(11)16(22)25/h3-7,9H,2,8H2,1H3,(H,18,20)

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/gmoyqwjqiyzfie-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H14N6O4/c1-2-27-17(26)13-7-18-20-14(13)23-9-10(19-21-23)8-22-15(24)11-5-3-4-6-12(11)16(22)25/h3-7,9H,2,8H2,1H3,(H,18,20)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 13.94 (s, 1H), 8.56 (s, 1H), 8.48 (s, 1H), 7.93–7.84 (m, 4H), 4.94 (s, 2H), 4.05 (q, J = 7.1 Hz, 2H), 1.04 (t, J = 7.1 Hz, 3H).
DOI: 10.14272/gmoyqwjqiyzfie-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H14N6O4/c1-2-27-17(26)13-7-18-20-14(13)23-9-10(19-21-23)8-22-15(24)11-5-3-4-6-12(11)16(22)25/h3-7,9H,2,8H2,1H3,(H,18,20)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gmoyqwjqiyzfie-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H14N6O4/c1-2-27-17(26)13-7-18-20-14(13)23-9-10(19-21-23)8-22-15(24)11-5-3-4-6-12(11)16(22)25/h3-7,9H,2,8H2,1H3,(H,18,20)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3272 (w), 3138 (w), 3094 (w), 2993 (vw), 2961 (w), 2914 (w), 1765 (w), 1704 (vs), 1613 (w), 1564 (m), 1551 (m), 1538 (s), 1492 (w), 1480 (w), 1465 (m), 1422 (s), 1397 (vs), 1380 (s), 1370 (s), 1353 (m), 1339 (s), 1316 (s), 1306 (m), 1288 (w), 1239 (vs), 1179 (s), 1162 (w), 1122 (vs), 1101 (vs), 1086 (s), 1077 (m), 1043 (vs), 1021 (s), 1010 (s), 987 (s), 933 (vs), 853 (w), 833 (m), 800 (w), 768 (vs), 711 (vs), 654 (vs), 612 (s), 572 (s), 551 (m), 531 (vs), 490 (m), 415 (m), 387 (w) cm–1.
DOI: 10.14272/gmoyqwjqiyzfie-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C17H14N6O4/c1-2-27-17(26)13-7-18-20-14(13)23-9-10(19-21-23)8-22-15(24)11-5-3-4-6-12(11)16(22)25/h3-7,9H,2,8H2,1H3,(H,18,20)

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/gmoyqwjqiyzfie-uhfffaoysa-n.1
title: ethyl 3-(4-((1,3-dioxoisoindolin-2-yl)methyl)-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carboxylate
title: InChI=1S/C17H14N6O4/c1-2-27-17(26)13-7-18-20-14(13)23-9-10(19-21-23)8-22-15(24)11-5-3-4-6-12(11)16(22)25/h3-7,9H,2,8H2,1H3,(H,18,20)

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/C17H14N6O4/c1-2-27-17(26)13-7-18-20-14(13)23-9-10(19-21-23)8-22-15(24)11-5-3-4-6-12(11)16(22)25/h3-7,9H,2,8H2,1H3,(H,18,20), and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)c1c[nH]nc1n1nnc(c1)CN1C(=O)c2c(C1=O)cccc2, 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-18634

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 200.9 - 225.0 (°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/gmoyqwjqiyzfie-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H14N6O4/c1-2-27-17(26)13-7-18-20-14(13)23-9-10(19-21-23)8-22-15(24)11-5-3-4-6-12(11)16(22)25/h3-7,9H,2,8H2,1H3,(H,18,20)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 167.3 (Cq, 2C), 160.7 (Cq), 144.3 (Cq), 141.9 (Cq), 134.9 (CH), 134.5 (CH, 2C), 131.6 (Cq, 2C), 125.6 (CH), 123.2 (CH, 2C), 107.5 (Cq), 60.0 (CH2), 32.7 (CH2), 13.7 (CH3).
DOI: 10.14272/gmoyqwjqiyzfie-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H14N6O4/c1-2-27-17(26)13-7-18-20-14(13)23-9-10(19-21-23)8-22-15(24)11-5-3-4-6-12(11)16(22)25/h3-7,9H,2,8H2,1H3,(H,18,20)

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 367 (53) [M + H]+, 333 (33), 305 (30), 289 (11), 261 (21),245 (23), 231 (32), 189 (26), 175 (62), 161 (100), 154 (87), 147 (44), 136 (85), 119 (30), 105 (48), 91 (79).HRMS–FAB (C17H15O4N6) (m/z): [M + H]+ Calcd 367.1149; Found 367.1149.The higher masses are impurities from the device.
DOI: 10.14272/gmoyqwjqiyzfie-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H14N6O4/c1-2-27-17(26)13-7-18-20-14(13)23-9-10(19-21-23)8-22-15(24)11-5-3-4-6-12(11)16(22)25/h3-7,9H,2,8H2,1H3,(H,18,20)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fodyzqgxsstmhj-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H17N7O2/c1-15-6-8-16(9-7-15)11-28-12-17(10-24)21(26-28)30-14-18(25-27-30)13-29-22(31)19-4-2-3-5-20(19)23(29)32/h2-9,12,14H,11,13H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fodyzqgxsstmhj-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C23H17N7O2/c1-15-6-8-16(9-7-15)11-28-12-17(10-24)21(26-28)30-14-18(25-27-30)13-29-22(31)19-4-2-3-5-20(19)23(29)32/h2-9,12,14H,11,13H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/fodyzqgxsstmhj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H17N7O2/c1-15-6-8-16(9-7-15)11-28-12-17(10-24)21(26-28)30-14-18(25-27-30)13-29-22(31)19-4-2-3-5-20(19)23(29)32/h2-9,12,14H,11,13H2,1H3

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), 145.7 (Cq), 143.0 (Cq), 139.0 (Cq), 136.7 (CH), 134.1 (CH, 2C), 131.8 (Cq, 2C), 130.3 (Cq), 129.7 (CH, 2C), 128.3 (CH, 2C), 123.3 (CH, 2C), 121.1 (CH), 111.1 (Cq), 85.1 (Cq), 57.1 (CH2), 32.7 (CH2), 21.0 (CH3).
DOI: 10.14272/fodyzqgxsstmhj-uhfffaoysa-n.1
title: 3-(4-((1,3-dioxoisoindolin-2-yl)methyl)-1H-1,2,3-triazol-1-yl)-1-(4-methylbenzyl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C23H17N7O2/c1-15-6-8-16(9-7-15)11-28-12-17(10-24)21(26-28)30-14-18(25-27-30)13-29-22(31)19-4-2-3-5-20(19)23(29)32/h2-9,12,14H,11,13H2,1H3

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/C23H17N7O2/c1-15-6-8-16(9-7-15)11-28-12-17(10-24)21(26-28)30-14-18(25-27-30)13-29-22(31)19-4-2-3-5-20(19)23(29)32/h2-9,12,14H,11,13H2,1H3, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cn(nc1n1nnc(c1)CN1C(=O)c2c(C1=O)cccc2)Cc1ccc(cc1)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-18664

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 165.2 - 227.3 (°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/fodyzqgxsstmhj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C23H17N7O2/c1-15-6-8-16(9-7-15)11-28-12-17(10-24)21(26-28)30-14-18(25-27-30)13-29-22(31)19-4-2-3-5-20(19)23(29)32/h2-9,12,14H,11,13H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 424 (100) [M+1], 175 (11), 161 (14), 154 (39), 147 (13), 136 (33), 131 (10), 119 (10), 115 (10), 105 (67), 91 (26).HRMS–FAB (C23H18O2N7) (m/z): [M + H]+ Calcd 424.1516; Found 424.1516.The higher masses are impurities from the device.
DOI: 10.14272/fodyzqgxsstmhj-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H17N7O2/c1-15-6-8-16(9-7-15)11-28-12-17(10-24)21(26-28)30-14-18(25-27-30)13-29-22(31)19-4-2-3-5-20(19)23(29)32/h2-9,12,14H,11,13H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fodyzqgxsstmhj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H17N7O2/c1-15-6-8-16(9-7-15)11-28-12-17(10-24)21(26-28)30-14-18(25-27-30)13-29-22(31)19-4-2-3-5-20(19)23(29)32/h2-9,12,14H,11,13H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.21 (s, 1H), 7.90 (s, 1H), 7.81 (dd, J = 5.5, 3.1 Hz, 2H), 7.69 (dd, J = 5.5, 3.1 Hz, 2H), 7.19–7.15 (m, 4H), 5.26 (s, 2H), 5.05 (s, 2H), 2.32 (s, 3H).
DOI: 10.14272/fodyzqgxsstmhj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H17N7O2/c1-15-6-8-16(9-7-15)11-28-12-17(10-24)21(26-28)30-14-18(25-27-30)13-29-22(31)19-4-2-3-5-20(19)23(29)32/h2-9,12,14H,11,13H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3138 (w), 2240 (w), 1772 (w), 1713 (vs), 1613 (w), 1560 (m), 1540 (s), 1514 (w), 1465 (w), 1429 (s), 1394 (s), 1373 (vs), 1336 (m), 1323 (s), 1307 (m), 1285 (w), 1230 (m), 1203 (w), 1187 (w), 1176 (w), 1153 (s), 1111 (s), 1086 (w), 1071 (w), 1038 (s), 1006 (m), 989 (m), 970 (w), 948 (vs), 894 (w), 871 (m), 847 (w), 824 (w), 809 (m), 798 (w), 764 (s), 748 (vs), 713 (vs), 693 (s), 683 (m), 671 (w), 649 (m), 637 (m), 615 (w), 581 (m), 550 (w), 530 (s), 509 (w), 472 (s), 455 (w), 432 (w), 425 (w), 407 (w), 381 (w), 377 (w) cm–1.
DOI: 10.14272/fodyzqgxsstmhj-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C23H17N7O2/c1-15-6-8-16(9-7-15)11-28-12-17(10-24)21(26-28)30-14-18(25-27-30)13-29-22(31)19-4-2-3-5-20(19)23(29)32/h2-9,12,14H,11,13H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)