3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide

C17H22ClN5O2S — CID 130284890

IUPAC3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide
SMILESCS(=O)NC1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C17H22ClN5O2S/c1-26(25)22-13-6-8-14(9-7-13)23-10-15(16(19)24)17(21-23)20-12-4-2-11(18)3-5-12/h2-5,10,13-14,22H,6-9H2,1H3,(H2,19,24)(H,20,21)
InChIKeyATJSWIIGPFRESF-UHFFFAOYSA-N
MW395.92 g/mol
LogP2.75
Rot. Bonds6

About 3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide

3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide (PubChem CID 130284890) has the molecular formula C17H22ClN5O2S and a molecular weight of 395.92 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide
PubChem CID130284890
Molecular FormulaC17H22ClN5O2S
Molecular Weight395.92 g/mol
Exact Mass395.12
IUPAC Name3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide
SMILESCS(=O)NC1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C17H22ClN5O2S/c1-26(25)22-13-6-8-14(9-7-13)23-10-15(16(19)24)17(21-23)20-12-4-2-11(18)3-5-12/h2-5,10,13-14,22H,6-9H2,1H3,(H2,19,24)(H,20,21)
InChIKeyATJSWIIGPFRESF-UHFFFAOYSA-N
XLogP2.75
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.92
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1S,2S,4R)-2-amino-4-(methanesulfonamido)cyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 163527762
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
1-[(1S,2S,4S)-2-amino-4-hydroxy-4-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 130284824
3-(4-chloroanilino)-1-[(2S,4S)-2-cyano-4-[(1-methylcyclopropyl)amino]cyclohexyl]pyrazole-4-carboxamide
CID 90367357
2-[4-[[1-[4-(azetidin-1-yl)cyclohexyl]-4-carbamoylpyrazol-3-yl]amino]phenyl]-2-methylpropanoic acid
CID 130285942
3-[(4-chlorobenzoyl)amino]-1-cyclopentylpyrazole-4-carboxamide
CID 166434479
3-(4-chloroanilino)-1-[2-cyano-4-(cyclopropylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 89464344
methyl 2-[4-[(4-carbamoyl-1-cyclohexylpyrazol-3-yl)amino]phenyl]acetate
CID 144556423
3-(4-chloroanilino)-1-[(1S)-2-cyano-4-oxocyclohexyl]pyrazole-4-carboxamide
CID 130285383
1-[(1S,2S,4S)-4-[tert-butyl(methyl)amino]-2-methylcyclohexyl]-3-(4-chloroanilino)pyrazole-4-carboxamide
CID 130285629
3-[(7-chloroquinolin-3-yl)amino]-1-cyclohexylpyrazole-4-carboxamide
CID 130284430
3-(4-chloroanilino)-1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89464705

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide (CID 130284890) is 3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide is CS(=O)NC1CCC(n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide?
The InChIKey is ATJSWIIGPFRESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O2S/c1-26(25)22-13-6-8-14(9-7-13)23-10-15(16(19)24)17(21-23)20-12-4-2-11(18)3-5-12/h2-5,10,13-14,22H,6-9H2,1H3,(H2,19,24)(H,20,21).
What are the key properties of 3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide?
3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide has a molecular weight of 395.92 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-[4-(methanesulfinamido)cyclohexyl]pyrazole-4-carboxamide is sourced from PubChem (CID 130284890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).