3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide

C17H19N5O2 — CID 89471370

IUPAC3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@@H]1[C@H](O)CCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H19N5O2/c18-9-12-14(7-4-8-15(12)23)22-10-13(16(19)24)17(21-22)20-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,23H,4,7-8H2,(H2,19,24)(H,20,21)/t12-,14-,15+/m0/s1
InChIKeyFKJBQRCKTBINOO-AEGPPILISA-N
MW325.37 g/mol
LogP1.95
Rot. Bonds4

About 3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide

3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide (PubChem CID 89471370) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide
PubChem CID89471370
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@@H]1[C@H](O)CCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H19N5O2/c18-9-12-14(7-4-8-15(12)23)22-10-13(16(19)24)17(21-22)20-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,23H,4,7-8H2,(H2,19,24)(H,20,21)/t12-,14-,15+/m0/s1
InChIKeyFKJBQRCKTBINOO-AEGPPILISA-N
XLogP1.95
TPSA116.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-anilino-1-[(1R,6R)-2-cyano-6-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 90369491
3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide
CID 152964021
3-anilino-1-[(1S,2S,5S)-2-cyano-5-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471374
3-anilino-1-(6-cyanocyclohex-3-en-1-yl)pyrazole-4-carboxamide
CID 89464668
3-anilino-1-(2-cyano-6-fluorocyclohexyl)pyrazole-4-carboxamide
CID 89464138
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
(3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid
CID 121480566
3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide
CID 89471265
1-(2-cyanocyclohexyl)-3-(pyridin-3-ylamino)pyrazole-4-carboxamide
CID 123527862
3-anilino-1-[2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464126
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471116

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide (CID 89471370) is 3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide is N#C[C@@H]1[C@H](O)CCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1.
What is the InChIKey of 3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide?
The InChIKey is FKJBQRCKTBINOO-AEGPPILISA-N. The full InChI is InChI=1S/C17H19N5O2/c18-9-12-14(7-4-8-15(12)23)22-10-13(16(19)24)17(21-22)20-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,23H,4,7-8H2,(H2,19,24)(H,20,21)/t12-,14-,15+/m0/s1.
What are the key properties of 3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide?
3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide has a molecular weight of 325.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89471370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).