1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine

C38H36F2N16O3 — CID 158778718

IUPAC1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine
SMILESN[C@H]1CCN(c2nccn3cnnc23)C1.O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ccn(-c2ccc(F)cc2)n1.O=C(O)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H17FN8O.C10H7FN2O2.C9H12N6/c20-13-1-3-15(4-2-13)28-9-6-16(25-28)19(29)23-14-5-8-26(11-14)17-18-24-22-12-27(18)10-7-21-17;11-7-1-3-8(4-2-7)13-6-5-9(12-13)10(14)15;10-7-1-3-14(5-7)8-9-13-12-6-15(9)4-2-11-8/h1-4,6-7,9-10,12,14H,5,8,11H2,(H,23,29);1-6H,(H,14,15);2,4,6-7H,1,3,5,10H2/t14-;;7-/m0.0/s1
InChIKeyIQUKYJQWFMZONH-JOCDTGDKSA-N
MW802.81 g/mol
LogP2.83
Rot. Bonds7

About 1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine

1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine (PubChem CID 158778718) has the molecular formula C38H36F2N16O3 and a molecular weight of 802.81 g/mol. Its IUPAC name is 1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine
PubChem CID158778718
Molecular FormulaC38H36F2N16O3
Molecular Weight802.81 g/mol
Exact Mass802.31
IUPAC Name1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine
SMILESN[C@H]1CCN(c2nccn3cnnc23)C1.O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ccn(-c2ccc(F)cc2)n1.O=C(O)c1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C19H17FN8O.C10H7FN2O2.C9H12N6/c20-13-1-3-15(4-2-13)28-9-6-16(25-28)19(29)23-14-5-8-26(11-14)17-18-24-22-12-27(18)10-7-21-17;11-7-1-3-8(4-2-7)13-6-5-9(12-13)10(14)15;10-7-1-3-14(5-7)8-9-13-12-6-15(9)4-2-11-8/h1-4,6-7,9-10,12,14H,5,8,11H2,(H,23,29);1-6H,(H,14,15);2,4,6-7H,1,3,5,10H2/t14-;;7-/m0.0/s1
InChIKeyIQUKYJQWFMZONH-JOCDTGDKSA-N
XLogP2.83
TPSA220.70 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.81
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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Related Compounds

(S)-N-(1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl)-1-(4-fluorophenyl)-1H-pyrazole-3-carboxamide
CID 75202555
1-(4-fluorophenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide
CID 90186954
1-[3-[7-(5-Aminopyrazole-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxylic acid
CID 159117758
5,6-difluoro-1-methylindazole-3-carboxylic acid;(5,6-difluoro-1-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 159572764
5,6-difluoro-2-methylindazole-3-carboxylic acid;(5,6-difluoro-2-methylindazol-3-yl)-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 159645203
6-(3,3-difluoropyrrolidin-1-yl)-2-methylimidazo[1,2-b]pyridazine-3-carboxylic acid;6-(3,3-difluoropyrrolidin-1-yl)-2-methyl-N-pyridin-3-ylimidazo[1,2-b]pyridazine-3-carboxamide;pyridin-3-amine
CID 160760632
[1-[4-[(4,4-difluorocyclohexyl)amino]-1-methylimidazo[4,5-c]pyridin-6-yl]pyrazol-3-yl]methanol;N-(4,4-difluorocyclohexyl)-6-[3-(fluoromethyl)pyrazol-1-yl]-1-methylimidazo[4,5-c]pyridin-4-amine;ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-1-methylimidazo[4,5-c]pyridin-6-yl]pyrazole-3-carboxylate
CID 161204057
3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylic acid;[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[(5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone;(2R)-1,1,1-trifluoro-2-[(5S)-5-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazin-3-yl]propan-2-ol
CID 161611147
1-amino-2-methylpropan-2-ol;N-(2-hydroxy-2-methylpropyl)-4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-2-carboxamide;4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-2-carboxamide;4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyridine-2-carboxylic acid
CID 161800391
(2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one;1-(4-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridine;(2S)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propanoic acid
CID 162075404
6-[(5R)-2-[8-methyl-6-[3-methyl-3-[4-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]pyridine-2-carboxylic acid
CID 177994486
6-[(5R)-2-[6-[3-[3-(difluoromethyl)pyrazol-1-yl]-3-methylpyrrolidin-1-yl]-8-methyl-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl]-2,7-diazaspiro[4.4]nonan-7-yl]pyridine-2-carboxylic acid
CID 177995357

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine?
The IUPAC name of 1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine (CID 158778718) is 1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine.
What is the SMILES notation for 1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine?
The canonical SMILES for 1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine is N[C@H]1CCN(c2nccn3cnnc23)C1.O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ccn(-c2ccc(F)cc2)n1.O=C(O)c1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine?
The InChIKey is IQUKYJQWFMZONH-JOCDTGDKSA-N. The full InChI is InChI=1S/C19H17FN8O.C10H7FN2O2.C9H12N6/c20-13-1-3-15(4-2-13)28-9-6-16(25-28)19(29)23-14-5-8-26(11-14)17-18-24-22-12-27(18)10-7-21-17;11-7-1-3-8(4-2-7)13-6-5-9(12-13)10(14)15;10-7-1-3-14(5-7)8-9-13-12-6-15(9)4-2-11-8/h1-4,6-7,9-10,12,14H,5,8,11H2,(H,23,29);1-6H,(H,14,15);2,4,6-7H,1,3,5,10H2/t14-;;7-/m0.0/s1.
What are the key properties of 1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine?
1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine has a molecular weight of 802.81 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)pyrazole-3-carboxylic acid;1-(4-fluorophenyl)-N-[(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-yl]pyrazole-3-carboxamide;(3S)-1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrolidin-3-amine is sourced from PubChem (CID 158778718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).