3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide

C17H22N4O2 — CID 152964021

IUPAC3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide
SMILESC[C@H]1[C@@H](O)CCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H22N4O2/c1-11-14(8-5-9-15(11)22)21-10-13(16(18)23)17(20-21)19-12-6-3-2-4-7-12/h2-4,6-7,10-11,14-15,22H,5,8-9H2,1H3,(H2,18,23)(H,19,20)/t11-,14+,15+/m1/s1
InChIKeyURDQISKVNUMWLQ-UGFHNGPFSA-N
MW314.39 g/mol
LogP2.45
Rot. Bonds4

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

3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide (PubChem CID 152964021) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide
PubChem CID152964021
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide
SMILESC[C@H]1[C@@H](O)CCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C17H22N4O2/c1-11-14(8-5-9-15(11)22)21-10-13(16(18)23)17(20-21)19-12-6-3-2-4-7-12/h2-4,6-7,10-11,14-15,22H,5,8-9H2,1H3,(H2,18,23)(H,19,20)/t11-,14+,15+/m1/s1
InChIKeyURDQISKVNUMWLQ-UGFHNGPFSA-N
XLogP2.45
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-anilino-1-[(1S,2R,3R)-2-cyano-3-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471370
3-anilino-1-[(1R,6R)-2-cyano-6-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 90369491
3-anilino-1-[(1S,2S,5S)-2-cyano-5-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471374
3-anilino-1-[(3S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471137
3-anilino-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471136
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
(3S,4S)-4-(3-anilino-4-carbamoylpyrazol-1-yl)-3-cyanopiperidine-1-carboxylic acid
CID 121480566
1-[4-(azetidin-1-yl)-2-methylcyclohexyl]-3-(4-formylanilino)pyrazole-4-carboxamide
CID 123555588
3-anilino-1-[2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464126
3-anilino-1-[(7S,8S)-8-cyano-1,4-dioxaspiro[4.5]decan-7-yl]pyrazole-4-carboxamide
CID 89471265
tert-butyl 3-(3-anilino-4-carbamoylpyrazol-1-yl)-4-cyanocyclohexane-1-carboxylate
CID 89464552

Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide (CID 152964021) is 3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide is 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,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide?
The InChIKey is URDQISKVNUMWLQ-UGFHNGPFSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-11-14(8-5-9-15(11)22)21-10-13(16(18)23)17(20-21)19-12-6-3-2-4-7-12/h2-4,6-7,10-11,14-15,22H,5,8-9H2,1H3,(H2,18,23)(H,19,20)/t11-,14+,15+/m1/s1.
What are the key properties of 3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide?
3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide has a molecular weight of 314.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[(1S,2R,3S)-3-hydroxy-2-methylcyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 152964021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).