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

C17H18ClN5O2 — CID 89471556

IUPAC3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H18ClN5O2/c18-11-1-3-12(4-2-11)21-17-14(16(20)25)9-23(22-17)15-6-5-13(24)7-10(15)8-19/h1-4,9-10,13,15,24H,5-7H2,(H2,20,25)(H,21,22)/t10-,13+,15+/m1/s1
InChIKeyQJOAJYMKXKLCTP-DGFSRKRXSA-N
MW359.82 g/mol
LogP2.60
Rot. Bonds4

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

3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide (PubChem CID 89471556) has the molecular formula C17H18ClN5O2 and a molecular weight of 359.82 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide
PubChem CID89471556
Molecular FormulaC17H18ClN5O2
Molecular Weight359.82 g/mol
Exact Mass359.11
IUPAC Name3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide
SMILESN#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H18ClN5O2/c18-11-1-3-12(4-2-11)21-17-14(16(20)25)9-23(22-17)15-6-5-13(24)7-10(15)8-19/h1-4,9-10,13,15,24H,5-7H2,(H2,20,25)(H,21,22)/t10-,13+,15+/m1/s1
InChIKeyQJOAJYMKXKLCTP-DGFSRKRXSA-N
XLogP2.60
TPSA116.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloroanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 89471114
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 90367281
3-(3-chloro-4-cyanoanilino)-1-[(3R,4S)-4-cyanooxan-3-yl]pyrazole-4-carboxamide
CID 137642404
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 137655441
3-anilino-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471082
3-(4-Chloroanilino)-1-[1-(cyanomethyl)-4-(3-fluoroazetidin-1-yl)cyclohexyl]pyrazole-4-carboxamide
CID 89462896
1-[(1S,2S,4S)-4-(tert-butylamino)-2-cyanocyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 89470776
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-cyclopropyl-4-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89470814
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)anilino]pyrazole-4-carboxamide
CID 89470823
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide
CID 89470826
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(1-fluoro-2-methylpropan-2-yl)anilino]pyrazole-4-carboxamide
CID 89470827
1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
CID 89470906

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide (CID 89471556) is 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide is N#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
The InChIKey is QJOAJYMKXKLCTP-DGFSRKRXSA-N. The full InChI is InChI=1S/C17H18ClN5O2/c18-11-1-3-12(4-2-11)21-17-14(16(20)25)9-23(22-17)15-6-5-13(24)7-10(15)8-19/h1-4,9-10,13,15,24H,5-7H2,(H2,20,25)(H,21,22)/t10-,13+,15+/m1/s1.
What are the key properties of 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide has a molecular weight of 359.82 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89471556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).