cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/hezwxnuxekjbqt-qurgraslsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.67 (s, 1H), 7.29–7.26 (m, 2H), 7.04–7.00 (m, 2H), 5.36–5.34 (m, 2H), 5.20 (sept, J = 6.1 Hz, 1H), 4.13 (sept, J = 6.7 Hz, 1H), 1.48 (d, J = 6.7 Hz, 6H), 1.31 (d, J = 6.8 Hz, 6H).
DOI: 10.14272/hezwxnuxekjbqt-qurgraslsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 162.3 (d, J = 246.6 Hz, Cq), 154.5 (Cq), 142.3 (CH), 132.1 (d, J = 3.1 Hz, Cq), 129.5 (d, J = 7.7 Hz, CH, 2C), 115.6 (Cq), 115.5 (d, J = 21.6 Hz, CH, 2C), 77.8 (Cq), 51.3 (CH2), 51.3 (CH), 48.0 (CH), 23.0 (CH3, 2C), 18.8 (CH3, 2C).
DOI: 10.14272/hezwxnuxekjbqt-qurgraslsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
 
 13C NMR (100 MHz, CDCl3, ppm) δ = 142.5 (+, CH), 129.7 (+, CH, 2C; d, J = 8.2 Hz), 115.6 (+, CH, 2C; d, J = 21.6 Hz), 51.5 (+, CH), 48.1 (+, CH).
DOI: 10.14272/adgucvkmbujwjm-lsdhqdqosa-n.1
title: (E)-3-(3,3-diisopropyltriaz-1-en-1-yl)-1-(4-fluorobenzyl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

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/C17H21FN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cn(nc1/N=N/N(C(C)C)C(C)C)Cc1ccc(cc1)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-35886

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 145.4 - 150.0 (°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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 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: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/adgucvkmbujwjm-lsdhqdqosa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 7.64 (s, 1H), 7.31–7.27 (m, 2H), 7.07–7.03 (m, 2H), 5.41 (sept, J = 6.7 Hz, 1H), 5.19 (s, 2H), 4.03 (sept, J = 6.6 Hz, 1H), 1.44 (d, J = 6.6 Hz, 6H), 1.24 (d, J = 6.8 Hz, 6H).
DOI: 10.14272/adgucvkmbujwjm-lsdhqdqosa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 162.9 (Cq), 162.8 (d, J = 248.1 Hz, Cq), 135.4 (CH), 130.6 (d, J = 3.9 Hz, Cq), 130.0 (d, J = 7.7 Hz, CH, 2C), 115.9 (d, J = 21.6 Hz, CH, 2C), 115.0 (Cq), 81.5 (Cq), 55.9 (CH2), 49.7 (CH), 46.4 (CH), 23.2 (CH3, 2C), 19.1 (CH3, 2C).
DOI: 10.14272/adgucvkmbujwjm-lsdhqdqosa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
 
 MS (FAB, Matrix: 3-NBA): m/z (%) = 330 (20) [M+2H]+, 329 (100) [M+H]+, 328 (20) [M]+, 228 (35), 154 (15), 147 (11), 136 (21), 109 (66), 100 (19), 95 (11), 91 (13).HRMS–FAB (m/z): [M+H]+ Calcd for C17H22N6F, 329.1890; Found, 329.1891.
DOI: 10.14272/adgucvkmbujwjm-lsdhqdqosa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
 
 13C NMR (100 MHz, CDCl3, ppm) δ = 135.6 (+, CH), 130.2 (+, CH, 2C; d, J = 8.4 Hz), 116.1 (+, CH, 2C; d, J = 21.8 Hz), 56.1 (–, CH2), 49.9 (+, CH), 46.6 (+, CH), 23.3 (+, CH3, 2C), 19.3 (+, CH3, 2C).
DOI: 10.14272/adgucvkmbujwjm-lsdhqdqosa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/hezwxnuxekjbqt-qurgraslsa-n.1
title: (E)-5-(3,3-diisopropyltriaz-1-en-1-yl)-1-(4-fluorobenzyl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

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/C17H21FN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cnn(c1/N=N/N(C(C)C)C(C)C)Cc1ccc(cc1)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-35896

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 94.6 - 96.1 (°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: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: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/hezwxnuxekjbqt-qurgraslsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (375 MHz, CDCl3, ppm) δ = -114.33.
DOI: 10.14272/hezwxnuxekjbqt-qurgraslsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/adgucvkmbujwjm-lsdhqdqosa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (375 MHz, CDCl3, ppm) δ = -112.98.
DOI: 10.14272/adgucvkmbujwjm-lsdhqdqosa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-20-17-15(9-19)11-23(21-17)10-14-5-7-16(18)8-6-14/h5-8,11-13H,10H2,1-4H3/b22-20+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
 
 13C NMR (100 MHz, CDCl3, ppm) δ = 135.6 (+, CH), 130.2 (+, CH, 2C; d, J = 8.4 Hz), 116.1 (+, CH, 2C; d, J = 21.8 Hz), 49.9 (+, CH), 46.6 (+, CH).
DOI: 10.14272/hezwxnuxekjbqt-qurgraslsa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C17H21FN6/c1-12(2)24(13(3)4)22-21-17-15(9-19)10-20-23(17)11-14-5-7-16(18)8-6-14/h5-8,10,12-13H,11H2,1-4H3/b22-21+

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/lbyptgdzzsocsk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H12F2N6/c20-16-6-13(7-17(21)8-16)10-26-11-15(9-22)19(24-26)27-12-18(23-25-27)14-4-2-1-3-5-14/h1-8,11-12H,10H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 163.3 (dd, J = 12.3 Hz, J = 251.2 Hz, 2C), 148.2, 146.5, 137.1, 137.2, 137.1, 129.4, 129.0 (2C), 128.8, 126.0 (2C), 117.5, 111.1 (dd, J = 7.7 Hz, J = 18.5 Hz, 2C), 104.7 (t, J = 25.0 Hz), 86.0, 56.3 (t, J = 1.9 Hz).
DOI: 10.14272/lbyptgdzzsocsk-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C19H12F2N6/c20-16-6-13(7-17(21)8-16)10-26-11-15(9-22)19(24-26)27-12-18(23-25-27)14-4-2-1-3-5-14/h1-8,11-12H,10H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 19F NMR (376 MHz, ppm) δ = -107.33.
DOI: 10.14272/lbyptgdzzsocsk-uhfffaoysa-n.1
title: 1-(3,5-difluorobenzyl)-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-pyrazole-4-carbonitrile
title: InChI=1S/C19H12F2N6/c20-16-6-13(7-17(21)8-16)10-26-11-15(9-22)19(24-26)27-12-18(23-25-27)14-4-2-1-3-5-14/h1-8,11-12H,10H2

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/C19H12F2N6/c20-16-6-13(7-17(21)8-16)10-26-11-15(9-22)19(24-26)27-12-18(23-25-27)14-4-2-1-3-5-14/h1-8,11-12H,10H2, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cn(nc1n1nnc(c1)c1ccccc1)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-36475

 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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)
 
 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/lbyptgdzzsocsk-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H12F2N6/c20-16-6-13(7-17(21)8-16)10-26-11-15(9-22)19(24-26)27-12-18(23-25-27)14-4-2-1-3-5-14/h1-8,11-12H,10H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lbyptgdzzsocsk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H12F2N6/c20-16-6-13(7-17(21)8-16)10-26-11-15(9-22)19(24-26)27-12-18(23-25-27)14-4-2-1-3-5-14/h1-8,11-12H,10H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.39 (s, 1H), 8.05 (s, 1H), 7.92–7.90 (m, 2H), 7.49–7.45 (m, 2H), 7.41–7.37 (m, 1H), 6.88–6.83 (m, 3H), 5.37 (s, 2H). Impurities: grease (0.09, 0.9 ppm), water (1.73 ppm) and ethyl acetate (1.26, 2.17 and 4.13 ppm).
DOI: 10.14272/lbyptgdzzsocsk-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H12F2N6/c20-16-6-13(7-17(21)8-16)10-26-11-15(9-22)19(24-26)27-12-18(23-25-27)14-4-2-1-3-5-14/h1-8,11-12H,10H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lbyptgdzzsocsk-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H12F2N6/c20-16-6-13(7-17(21)8-16)10-26-11-15(9-22)19(24-26)27-12-18(23-25-27)14-4-2-1-3-5-14/h1-8,11-12H,10H2

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3150 (w), 3105 (w), 3085 (w), 3053 (w), 3019 (w), 3000 (w), 2958 (w), 2922 (w), 2853 (w), 2238 (w), 1625 (m), 1596 (s), 1560 (s), 1543 (vs), 1482 (w), 1462 (s), 1449 (s), 1435 (s), 1404 (w), 1361 (w), 1351 (w), 1340 (w), 1315 (s), 1282 (w), 1239 (m), 1205 (w), 1179 (w), 1140 (w), 1119 (vs), 1071 (w), 1041 (s), 1017 (vs), 1004 (m), 989 (s), 941 (w), 911 (w), 888 (w), 873 (w), 858 (w), 847 (vs), 810 (m), 790 (w), 778 (s), 759 (vs), 704 (m), 690 (vs), 664 (s), 643 (w), 629 (w), 616 (w), 591 (w), 579 (s), 535 (w), 530 (w), 509 (s), 497 (m), 482 (w), 441 (w), 402 (w), 375 (w) cm–1.
DOI: 10.14272/lbyptgdzzsocsk-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C19H12F2N6/c20-16-6-13(7-17(21)8-16)10-26-11-15(9-22)19(24-26)27-12-18(23-25-27)14-4-2-1-3-5-14/h1-8,11-12H,10H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
 
 MS (FAB, Matrix: 3-NBA): m/z (%) = 363 (100) [M+H]+, 334 (11), 155 (11), 154 (32), 147 (11), 138 (17), 137 (24), 136 (24), 127 (13), 109 (12), 97 (13), 95 (17), 91 (18).HRMS–FAB (m/z): [M+H]+ Calcd for C19H13N6F2, 363.1170; Found, 363.1170.
DOI: 10.14272/yzslxihsijqqmb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H16N6O2/c1-29-21(28)17-9-7-15(8-10-17)12-26-13-18(11-22)20(24-26)27-14-19(23-25-27)16-5-3-2-4-6-16/h2-10,13-14H,12H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
 
 IR (ATR, ṽ) = 3135 (w), 3009 (w), 2955 (w), 2238 (m), 1711 (vs), 1611 (w), 1553 (m), 1543 (vs), 1510 (w), 1482 (w), 1452 (w), 1434 (m), 1418 (w), 1398 (w), 1356 (w), 1312 (w), 1282 (vs), 1238 (s), 1217 (w), 1184 (m), 1154 (w), 1146 (m), 1111 (vs), 1071 (w), 1035 (m), 1013 (vs), 990 (m), 953 (w), 916 (w), 909 (w), 866 (w), 844 (m), 830 (w), 799 (m), 785 (w), 747 (vs), 703 (m), 687 (vs), 653 (m), 635 (w), 628 (w), 616 (w), 572 (m), 544 (w), 517 (w), 499 (m), 487 (w), 476 (m), 446 (w), 432 (w), 405 (m) cm–1.
DOI: 10.14272/yzslxihsijqqmb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C21H16N6O2/c1-29-21(28)17-9-7-15(8-10-17)12-26-13-18(11-22)20(24-26)27-14-19(23-25-27)16-5-3-2-4-6-16/h2-10,13-14H,12H2,1H3

description: dataset for mass spectrometry (MS)
 
 MS (FAB, 3-NBA), m/z (%): 385 (100) [M+H]+, 356 (13), 165 (12), 154 (59), 149 (56), 136 (59), 121 (25), 109 (23), 107 (30), 105 (24), 95 (36), 91 (46). HRMS–FAB (C21H17N6O2) (m/z): [M+H]+ Calcd 385.1408; Found 385.1409.
DOI: 10.14272/yzslxihsijqqmb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H16N6O2/c1-29-21(28)17-9-7-15(8-10-17)12-26-13-18(11-22)20(24-26)27-14-19(23-25-27)16-5-3-2-4-6-16/h2-10,13-14H,12H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 8.37 (s, 1H), 8.10–8.07 (m, 2H), 7.96 (s, 1H), 7.92–7.89 (m, 2H), 7.48–7.44 (m, 2H), 7.40–7.38 (m, 3H), 5.42 (s, 2H), 3.93 (s, 3H).
DOI: 10.14272/yzslxihsijqqmb-uhfffaoysa-n.1
title: methyl 4-((4-cyano-3-(4-phenyl-1H-1,2,3-triazol-1-yl)-1H-pyrazol-1-yl)methyl)benzoate
title: InChI=1S/C21H16N6O2/c1-29-21(28)17-9-7-15(8-10-17)12-26-13-18(11-22)20(24-26)27-14-19(23-25-27)16-5-3-2-4-6-16/h2-10,13-14H,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/C21H16N6O2/c1-29-21(28)17-9-7-15(8-10-17)12-26-13-18(11-22)20(24-26)27-14-19(23-25-27)16-5-3-2-4-6-16/h2-10,13-14H,12H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccc(cc1)Cn1cc(c(n1)n1nnc(c1)c1ccccc1)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-36481

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 180.0 - 187.5 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/yzslxihsijqqmb-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H16N6O2/c1-29-21(28)17-9-7-15(8-10-17)12-26-13-18(11-22)20(24-26)27-14-19(23-25-27)16-5-3-2-4-6-16/h2-10,13-14H,12H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/yzslxihsijqqmb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H16N6O2/c1-29-21(28)17-9-7-15(8-10-17)12-26-13-18(11-22)20(24-26)27-14-19(23-25-27)16-5-3-2-4-6-16/h2-10,13-14H,12H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 166.2 (Cq), 148.1 (Cq), 146.4 (Cq), 138.2 (Cq), 136.9 (CH), 131.0 (Cq), 130.5 (2C, CH), 129.5 (Cq), 128.9 (2C, CH), 128.8 (CH), 128.1 (2C, CH), 126.0 (2C, CH), 117.5 (CH), 111.1 (Cq), 85.8 (Cq), 57.0 (CH2), 52.3 (CH3).
DOI: 10.14272/yzslxihsijqqmb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H16N6O2/c1-29-21(28)17-9-7-15(8-10-17)12-26-13-18(11-22)20(24-26)27-14-19(23-25-27)16-5-3-2-4-6-16/h2-10,13-14H,12H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.5281/zenodo.10655125
title: Microservice Intrusion Detection Dataset

description: A dataset for intrusion detection in microservice applications generated using state-of-the-art technologies used in three different microservice applications with three different types of data: for training, validation, and testing with 900 hours of recorded data.
DOI: 10.5281/zenodo.10655126
title: Microservice Intrusion Detection Dataset

description: A dataset for intrusion detection in microservice applications generated using state-of-the-art technologies used in three different microservice applications with three different types of data: for training, validation, and testing with 900 hours of recorded data.
DOI: 10.6084/m9.figshare.25217906
title: data.xlsx

description: Climate warming has markedly advanced the onset of the plant flowering season, particularly within temperature-limited alpine and arctic ecosystems. However, the impact of such phenological shift on species interactions remains elusive, despite their crucial role in shaping plant community and influencing ecosystem processes.
DOI: 10.6084/m9.figshare.25217906.v1
title: data.xlsx

description: Climate warming has markedly advanced the onset of the plant flowering season, particularly within temperature-limited alpine and arctic ecosystems. However, the impact of such phenological shift on species interactions remains elusive, despite their crucial role in shaping plant community and influencing ecosystem processes.