cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/icpvqayxopzikf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H13N5O2/c1-9-7-13(17-15-9)19-8-12(16-18-19)10-3-5-11(6-4-10)14(20)21-2/h3-8H,1-2H3,(H,15,17)

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3190 (w), 3148 (w), 3121 (w), 2990 (w), 2951 (m), 2924 (m), 2853 (m), 1717 (vs), 1679 (w), 1613 (w), 1584 (w), 1533 (m), 1493 (w), 1458 (w), 1432 (s), 1417 (m), 1384 (w), 1363 (w), 1310 (w), 1283 (s), 1272 (vs), 1232 (s), 1224 (m), 1191 (s), 1177 (s), 1147 (w), 1120 (w), 1106 (s), 1095 (s), 1055 (s), 1037 (m), 1014 (s), 980 (m), 969 (s), 945 (s), 905 (m), 888 (m), 854 (vs), 812 (vs), 765 (vs), 721 (m), 707 (s), 690 (vs), 652 (m), 635 (m), 606 (w), 581 (w), 541 (w), 511 (s), 500 (s), 477 (w), 459 (w), 435 (m), 421 (w), 404 (w) cm–1.
DOI: 10.6084/m9.figshare.19102037
title: Additional file 3 of Repression of lncRNA PART1 attenuates ovarian cancer cell viability, migration and invasion through the miR-503-5p/FOXK1 axis

description: Additional file 3.
DOI: 10.14272/cejmuqxtwwqjbt-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (3-azido-1-cyclopentylpyrazole)
title: InChI=1S/C8H11N5/c9-12-10-8-5-6-13(11-8)7-3-1-2-4-7/h5-7H,1-4H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cejmuqxtwwqjbt-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (3-azido-1-cyclopentylpyrazole)
title: InChI=1S/C8H11N5/c9-12-10-8-5-6-13(11-8)7-3-1-2-4-7/h5-7H,1-4H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cejmuqxtwwqjbt-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (3-azido-1-cyclopentylpyrazole)
title: InChI=1S/C8H11N5/c9-12-10-8-5-6-13(11-8)7-3-1-2-4-7/h5-7H,1-4H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/cejmuqxtwwqjbt-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-azido-1-cyclopentylpyrazole)
title: InChI=1S/C8H11N5/c9-12-10-8-5-6-13(11-8)7-3-1-2-4-7/h5-7H,1-4H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.31 (d, J = 2.3 Hz, 1H), 5.86 (d, J = 2.4 Hz, 1H), 4.53 (quint, J = 7.1 Hz, 1H), 2.16–2.07 (m, 2H), 2.03–1.94 (m, 2H), 1.91–1.81 (m, 2H), 1.74–1.63 (m, 2H).Impurities: This spectrum contains cyclohexane at 1.43 ppm.
DOI: 10.14272/cejmuqxtwwqjbt-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-azido-1-cyclopentylpyrazole)
title: InChI=1S/C8H11N5/c9-12-10-8-5-6-13(11-8)7-3-1-2-4-7/h5-7H,1-4H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 147.0 (Cq), 129.3 (CH), 95.4 (CH), 63.3 (CH), 32.8 (CH2, 2C), 24.0 (CH2, 2C). Impurities: This spectrum contains cyclohexane at 26.9 ppm.
DOI: 10.14272/cejmuqxtwwqjbt-uhfffaoysa-n.2
title: 3-azido-1-cyclopentylpyrazole
title: InChI=1S/C8H11N5/c9-12-10-8-5-6-13(11-8)7-3-1-2-4-7/h5-7H,1-4H2

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/C8H11N5/c9-12-10-8-5-6-13(11-8)7-3-1-2-4-7/h5-7H,1-4H2, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1ccn(n1)C1CCCC1, and by the IUPAC name[cheminf_000107]: 3-azido-1-cyclopentylpyrazole.
 
 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-20681

 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/cejmuqxtwwqjbt-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-azido-1-cyclopentylpyrazole)
title: InChI=1S/C8H11N5/c9-12-10-8-5-6-13(11-8)7-3-1-2-4-7/h5-7H,1-4H2

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 20 °C), m/z (%): 177 (27) [M]+, 69 (100).HRMS–EI (C8H11N5) (m/z): [M]+ Calcd 177.1009; Found 177.1008.
DOI: 10.14272/cejmuqxtwwqjbt-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) (3-azido-1-cyclopentylpyrazole)
title: InChI=1S/C8H11N5/c9-12-10-8-5-6-13(11-8)7-3-1-2-4-7/h5-7H,1-4H2

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/cejmuqxtwwqjbt-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-azido-1-cyclopentylpyrazole)
title: InChI=1S/C8H11N5/c9-12-10-8-5-6-13(11-8)7-3-1-2-4-7/h5-7H,1-4H2

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 2958 (w), 2873 (w), 2115 (vs), 1510 (s), 1472 (vs), 1424 (s), 1374 (m), 1353 (m), 1313 (w), 1239 (m), 1177 (w), 1045 (m), 994 (m), 942 (w), 895 (w), 833 (w), 785 (m), 742 (s), 633 (m), 530 (m), 397 (m), 382 (m) cm–1.
DOI: 10.14272/mplvwoqsfniwdu-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-azido-1-[(4-bromophenyl)methyl]pyrazole)
title: InChI=1S/C10H8BrN5/c11-9-3-1-8(2-4-9)7-16-6-5-10(14-16)13-15-12/h1-6H,7H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 148.1, 135.0, 132.0 (2C), 131.4, 129.3 (2C), 122.3, 96.9, 55.5.
DOI: 10.14272/mplvwoqsfniwdu-uhfffaoysa-n/chmo0000601.1
title: heteronuclear multiple bond coherence (HMBC) (3-azido-1-[(4-bromophenyl)methyl]pyrazole)
title: InChI=1S/C10H8BrN5/c11-9-3-1-8(2-4-9)7-16-6-5-10(14-16)13-15-12/h1-6H,7H2

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/mplvwoqsfniwdu-uhfffaoysa-n/chmo0000604.1
title: heteronuclear single quantum coherence (HSQC) (3-azido-1-[(4-bromophenyl)methyl]pyrazole)
title: InChI=1S/C10H8BrN5/c11-9-3-1-8(2-4-9)7-16-6-5-10(14-16)13-15-12/h1-6H,7H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/mplvwoqsfniwdu-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) (3-azido-1-[(4-bromophenyl)methyl]pyrazole)
title: InChI=1S/C10H8BrN5/c11-9-3-1-8(2-4-9)7-16-6-5-10(14-16)13-15-12/h1-6H,7H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mplvwoqsfniwdu-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (3-azido-1-[(4-bromophenyl)methyl]pyrazole)
title: InChI=1S/C10H8BrN5/c11-9-3-1-8(2-4-9)7-16-6-5-10(14-16)13-15-12/h1-6H,7H2

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3132 (w), 3111 (w), 2946 (vw), 2152 (vw), 2119 (vs), 2034 (w), 1711 (vw), 1592 (vw), 1510 (s), 1487 (w), 1475 (vs), 1438 (m), 1419 (s), 1405 (m), 1367 (w), 1349 (w), 1323 (m), 1315 (m), 1298 (w), 1247 (vs), 1203 (w), 1179 (w), 1157 (w), 1106 (w), 1068 (m), 1060 (s), 1011 (m), 996 (w), 976 (vw), 962 (w), 861 (vw), 841 (m), 816 (w), 803 (m), 785 (s), 766 (vs), 737 (vs), 681 (s), 637 (m), 608 (w), 527 (vs), 487 (s), 446 (s), 404 (w), 381 (m) cm–1.
DOI: 10.14272/mplvwoqsfniwdu-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-azido-1-[(4-bromophenyl)methyl]pyrazole)
title: InChI=1S/C10H8BrN5/c11-9-3-1-8(2-4-9)7-16-6-5-10(14-16)13-15-12/h1-6H,7H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.50–7.47 (m, 2H), 7.26 (d, J = 2.2 Hz, 1H), 7.12–7.09 (m, 2H), 5.92 (d, J = 2.2 Hz, 1H), 5.16 (s, 2H).
DOI: 10.14272/mplvwoqsfniwdu-uhfffaoysa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) (3-azido-1-[(4-bromophenyl)methyl]pyrazole)
title: InChI=1S/C10H8BrN5/c11-9-3-1-8(2-4-9)7-16-6-5-10(14-16)13-15-12/h1-6H,7H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mplvwoqsfniwdu-uhfffaoysa-n.2
title: 3-azido-1-(4-bromobenzyl)pyrazole
title: InChI=1S/C10H8BrN5/c11-9-3-1-8(2-4-9)7-16-6-5-10(14-16)13-15-12/h1-6H,7H2

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/C10H8BrN5/c11-9-3-1-8(2-4-9)7-16-6-5-10(14-16)13-15-12/h1-6H,7H2, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1ccn(n1)Cc1ccc(cc1)Br, and by the IUPAC name[cheminf_000107]: 3-azido-1-[(4-bromophenyl)methyl]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-20706

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 112.3 - 115.0 (°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: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/mplvwoqsfniwdu-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (3-azido-1-[(4-bromophenyl)methyl]pyrazole)
title: InChI=1S/C10H8BrN5/c11-9-3-1-8(2-4-9)7-16-6-5-10(14-16)13-15-12/h1-6H,7H2

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 80 °C), m/z (%): 277/279 (13/12) [M]+, 169/171 (100/96), 90 (28).HRMS–EI (C10H8N5Br) (m/z): [M]+ Calcd 276.9958; Found 276.9957.
DOI: 10.14272/lkgayqxgdxkvda-oukqbfozsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C9H17N5/c1-7(2)14(8(3)4)13-12-9-5-6-10-11-9/h5-8H,1-4H3,(H,10,11)/b13-12+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lkgayqxgdxkvda-oukqbfozsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C9H17N5/c1-7(2)14(8(3)4)13-12-9-5-6-10-11-9/h5-8H,1-4H3,(H,10,11)/b13-12+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/lkgayqxgdxkvda-oukqbfozsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C9H17N5/c1-7(2)14(8(3)4)13-12-9-5-6-10-11-9/h5-8H,1-4H3,(H,10,11)/b13-12+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/lkgayqxgdxkvda-oukqbfozsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C9H17N5/c1-7(2)14(8(3)4)13-12-9-5-6-10-11-9/h5-8H,1-4H3,(H,10,11)/b13-12+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 10.84 (s, 1H), 7.47 (d, J = 2.2 Hz, 1H), 6.22 (d, J = 2.2 Hz, 1H), 5.27 (ps, 1H), 3.96 (ps, 1H), 1.28 (ps, 12H).
DOI: 10.14272/lkgayqxgdxkvda-oukqbfozsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C9H17N5/c1-7(2)14(8(3)4)13-12-9-5-6-10-11-9/h5-8H,1-4H3,(H,10,11)/b13-12+

description: dataset for mass spectrometry (MS)
 
 MS (EI, 70 eV, 40 °C), m/z (%): 195 (98) [M]+, 100 (59), 95 (100), 86 (92), 58 (42).HRMS–EI (C9H17N5) (m/z): [M]+ Calcd 195.1478; Found 195.1479.
DOI: 10.14272/lkgayqxgdxkvda-oukqbfozsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C9H17N5/c1-7(2)14(8(3)4)13-12-9-5-6-10-11-9/h5-8H,1-4H3,(H,10,11)/b13-12+

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3153 (w), 3142 (m), 3060 (w), 2972 (s), 2929 (m), 2829 (w), 2765 (w), 1537 (w), 1465 (w), 1424 (vs), 1402 (vs), 1381 (m), 1361 (vs), 1290 (m), 1244 (vs), 1217 (s), 1187 (m), 1152 (vs), 1126 (s), 1098 (s), 1052 (w), 1028 (s), 996 (m), 922 (w), 904 (w), 875 (w), 822 (s), 758 (vs), 720 (w), 707 (m), 601 (m), 582 (w), 558 (m), 521 (s), 484 (w), 469 (w), 441 (w), 418 (w), 391 (w) cm–1.
DOI: 10.14272/lkgayqxgdxkvda-oukqbfozsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C9H17N5/c1-7(2)14(8(3)4)13-12-9-5-6-10-11-9/h5-8H,1-4H3,(H,10,11)/b13-12+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 158.7, 132.9, 93.1, 48.7, 45.7, 23.6 (2C), 19.1 (2C).
DOI: 10.14272/lkgayqxgdxkvda-oukqbfozsa-n.1
title: (E)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazole
title: InChI=1S/C9H17N5/c1-7(2)14(8(3)4)13-12-9-5-6-10-11-9/h5-8H,1-4H3,(H,10,11)/b13-12+

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/C9H17N5/c1-7(2)14(8(3)4)13-12-9-5-6-10-11-9/h5-8H,1-4H3,(H,10,11)/b13-12+, and canonical SMILES descriptor[cheminf_000007]: CC(N(C(C)C)/N=N/c1n[nH]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-20716

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 106.8 - 112.9 (°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: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/lkgayqxgdxkvda-oukqbfozsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C9H17N5/c1-7(2)14(8(3)4)13-12-9-5-6-10-11-9/h5-8H,1-4H3,(H,10,11)/b13-12+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.6084/m9.figshare.22258447
title: Stochastic harmonic free energy

description: The geometries used and random sample data generated in our work https://arxiv.org/abs/2111.12200.
DOI: 10.14272/apgseidprrbfbq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H16F2N6/c1-2-3-4-16-11-25(23-21-16)17-13(8-20)10-24(22-17)9-12-5-14(18)7-15(19)6-12/h5-7,10-11H,2-4,9H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 343 (100) [M]+1, 154 (18), 136 (15), 127 (17).HRMS–FAB (C17H17N6F2) (m/z): [M + H]+ Calcd 343.1477; Found 343.1479.
DOI: 10.14272/apgseidprrbfbq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H16F2N6/c1-2-3-4-16-11-25(23-21-16)17-13(8-20)10-24(22-17)9-12-5-14(18)7-15(19)6-12/h5-7,10-11H,2-4,9H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/apgseidprrbfbq-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C17H16F2N6/c1-2-3-4-16-11-25(23-21-16)17-13(8-20)10-24(22-17)9-12-5-14(18)7-15(19)6-12/h5-7,10-11H,2-4,9H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, ppm) δ = -107.51.
DOI: 10.14272/apgseidprrbfbq-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H16F2N6/c1-2-3-4-16-11-25(23-21-16)17-13(8-20)10-24(22-17)9-12-5-14(18)7-15(19)6-12/h5-7,10-11H,2-4,9H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/apgseidprrbfbq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H16F2N6/c1-2-3-4-16-11-25(23-21-16)17-13(8-20)10-24(22-17)9-12-5-14(18)7-15(19)6-12/h5-7,10-11H,2-4,9H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.4 (d, J = 251.2 Hz), 163.2 (d, J = 251.2 Hz), 149.0, 146.8, 137.4 (t, J = 9.2 Hz), 137.1, 119.0, 111.2, 111.1 (dd, J = 7.7 Hz, J = 19.3 Hz, 2C), 104.6 (t, J = 25.0 Hz), 85.7, 56.2 (t, J = 1.9 Hz), 31.2, 25.1, 22.2, 13.7.
DOI: 10.14272/apgseidprrbfbq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H16F2N6/c1-2-3-4-16-11-25(23-21-16)17-13(8-20)10-24(22-17)9-12-5-14(18)7-15(19)6-12/h5-7,10-11H,2-4,9H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3121 (w), 3101 (w), 3055 (w), 2956 (w), 2931 (w), 2873 (w), 2861 (w), 2241 (m), 1626 (m), 1601 (s), 1557 (s), 1538 (vs), 1468 (m), 1459 (s), 1436 (s), 1404 (w), 1375 (w), 1366 (w), 1357 (w), 1316 (s), 1276 (w), 1249 (w), 1221 (m), 1164 (w), 1143 (w), 1118 (vs), 1034 (vs), 1007 (vs), 1001 (vs), 982 (m), 942 (m), 890 (m), 868 (vs), 854 (m), 844 (m), 799 (w), 778 (vs), 755 (w), 704 (m), 693 (vs), 657 (s), 640 (w), 575 (m), 531 (w), 510 (s) cm–1.
DOI: 10.14272/apgseidprrbfbq-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C17H16F2N6/c1-2-3-4-16-11-25(23-21-16)17-13(8-20)10-24(22-17)9-12-5-14(18)7-15(19)6-12/h5-7,10-11H,2-4,9H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/apgseidprrbfbq-uhfffaoysa-n.1
title: 3-(4-butyl-1H-1,2,3-triazol-1-yl)-1-(3,5-difluorobenzyl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C17H16F2N6/c1-2-3-4-16-11-25(23-21-16)17-13(8-20)10-24(22-17)9-12-5-14(18)7-15(19)6-12/h5-7,10-11H,2-4,9H2,1H3

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/C17H16F2N6/c1-2-3-4-16-11-25(23-21-16)17-13(8-20)10-24(22-17)9-12-5-14(18)7-15(19)6-12/h5-7,10-11H,2-4,9H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1nn(cc1C#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-19805

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 103.3 - 103.8 (°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: 10.14272/apgseidprrbfbq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H16F2N6/c1-2-3-4-16-11-25(23-21-16)17-13(8-20)10-24(22-17)9-12-5-14(18)7-15(19)6-12/h5-7,10-11H,2-4,9H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.06 (s, 1H), 7.92 (s, 1H), 6.87–6.80 (m, 3H), 5.35 (s, 2H), 2.80 (t, J = 7.7 Hz, 2H), 1.75–1.68 (m, 2H), 1.42 (h, J = 7.4 Hz, 2H), 0.95 (t, J = 7.3 Hz, 3H).
DOI: 10.14272/apgseidprrbfbq-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C17H16F2N6/c1-2-3-4-16-11-25(23-21-16)17-13(8-20)10-24(22-17)9-12-5-14(18)7-15(19)6-12/h5-7,10-11H,2-4,9H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/lutgsyamtqujga-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C9H11N5O2/c1-6-3-9(12-10-6)14-4-8(11-13-14)5-16-7(2)15/h3-4H,5H2,1-2H3,(H,10,12)

description: dataset for heteronuclear single quantum coherence (HSQC)