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

C17H16ClN5O2 — CID 130285383

IUPAC3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide
SMILESN#CC1CC(=O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H16ClN5O2/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/h1-4,9-10,15H,5-7H2,(H2,20,25)(H,21,22)/t10?,15-/m0/s1
InChIKeyOXEXUTIPTFDSOH-WRXSAAJRSA-N
MW357.80 g/mol
LogP2.81
Rot. Bonds4

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

3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide (PubChem CID 130285383) has the molecular formula C17H16ClN5O2 and a molecular weight of 357.80 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide
PubChem CID130285383
Molecular FormulaC17H16ClN5O2
Molecular Weight357.80 g/mol
Exact Mass357.10
IUPAC Name3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide
SMILESN#CC1CC(=O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H16ClN5O2/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/h1-4,9-10,15H,5-7H2,(H2,20,25)(H,21,22)/t10?,15-/m0/s1
InChIKeyOXEXUTIPTFDSOH-WRXSAAJRSA-N
XLogP2.81
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 89464344
3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89464705
3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 90367357
3-(4-chloroanilino)-1-[2-cyano-4-[(1-hydroxycyclopropyl)methylamino]cyclohexyl]pyrazole-4-carboxamide
CID 90355775
3-(4-chloroanilino)-1-[2-cyano-4-(oxetan-3-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 71537515
3-(4-acetylanilino)-1-[(1S,2S)-2-cyanocyclohexyl]pyrazole-4-carboxamide
CID 89471116
3-(4-chloroanilino)-1-[2-cyano-4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464473
3-(4-chloroanilino)-1-[(1R,2R,4R)-2-cyano-4-(3,3-difluoropyrrolidine-1-carbonyl)cyclohexyl]pyrazole-4-carboxamide
CID 89471325
1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343443
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide (CID 130285383) is 3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide is N#CC1CC(=O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide?
The InChIKey is OXEXUTIPTFDSOH-WRXSAAJRSA-N. The full InChI is InChI=1S/C17H16ClN5O2/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/h1-4,9-10,15H,5-7H2,(H2,20,25)(H,21,22)/t10?,15-/m0/s1.
What are the key properties of 3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide has a molecular weight of 357.80 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 130285383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).