3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide

C21H23ClN6O2 — CID 89464344

IUPAC3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
SMILESN#CC1CC(C(=O)NC2CC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H23ClN6O2/c22-14-2-4-15(5-3-14)25-20-17(19(24)29)11-28(27-20)18-8-1-12(9-13(18)10-23)21(30)26-16-6-7-16/h2-5,11-13,16,18H,1,6-9H2,(H2,24,29)(H,25,27)(H,26,30)
InChIKeyJUYHNFTWMVMQAG-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.14
Rot. Bonds6

About 3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide

3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 89464344) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
PubChem CID89464344
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
SMILESN#CC1CC(C(=O)NC2CC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H23ClN6O2/c22-14-2-4-15(5-3-14)25-20-17(19(24)29)11-28(27-20)18-8-1-12(9-13(18)10-23)21(30)26-16-6-7-16/h2-5,11-13,16,18H,1,6-9H2,(H2,24,29)(H,25,27)(H,26,30)
InChIKeyJUYHNFTWMVMQAG-UHFFFAOYSA-N
XLogP3.14
TPSA125.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chloroanilino)-1-[2-cyano-4-(oxetan-3-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 71537515
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
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-[(1R,2R,4R)-2-cyano-4-(3,3-difluoropyrrolidine-1-carbonyl)cyclohexyl]pyrazole-4-carboxamide
CID 89471325
3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide
CID 130285383
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
3-(4-chloro-3-fluoroanilino)-1-[2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 71536117
3-(4-chloroanilino)-1-[2-cyano-4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 89464473
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-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide (CID 89464344) is 3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide is N#CC1CC(C(=O)NC2CC2)CCC1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is JUYHNFTWMVMQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c22-14-2-4-15(5-3-14)25-20-17(19(24)29)11-28(27-20)18-8-1-12(9-13(18)10-23)21(30)26-16-6-7-16/h2-5,11-13,16,18H,1,6-9H2,(H2,24,29)(H,25,27)(H,26,30).
What are the key properties of 3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 426.91 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 89464344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).