1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide

C18H21N5O4S — CID 90355487

IUPAC1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3CCC(O)CC3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C18H21N5O4S/c1-28(26,27)14-5-2-12(3-6-14)21-18-15(17(20)25)10-23(22-18)16-7-4-13(24)8-11(16)9-19/h2-3,5-6,10-11,13,16,24H,4,7-8H2,1H3,(H2,20,25)(H,21,22)
InChIKeyHFIMQKPETJSAHQ-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.35
Rot. Bonds5

About 1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide

1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide (PubChem CID 90355487) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
PubChem CID90355487
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3CCC(O)CC3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C18H21N5O4S/c1-28(26,27)14-5-2-12(3-6-14)21-18-15(17(20)25)10-23(22-18)16-7-4-13(24)8-11(16)9-19/h2-3,5-6,10-11,13,16,24H,4,7-8H2,1H3,(H2,20,25)(H,21,22)
InChIKeyHFIMQKPETJSAHQ-UHFFFAOYSA-N
XLogP1.35
TPSA151.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471414
1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367180
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(2-methoxypropan-2-yl)anilino]pyrazole-4-carboxamide
CID 89471044
1-[(1S,2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(3-methyloxetan-3-yl)anilino]pyrazole-4-carboxamide
CID 90367234
1-[2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 123678646
3-anilino-1-[(1S,2S,5S)-2-cyano-5-hydroxycyclohexyl]pyrazole-4-carboxamide
CID 89471374
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89470920
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
3-(4-chloroanilino)-1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]pyrazole-4-carboxamide
CID 89471121
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide (CID 90355487) is 1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide is CS(=O)(=O)c1ccc(Nc2nn(C3CCC(O)CC3C#N)cc2C(N)=O)cc1.
What is the InChIKey of 1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The InChIKey is HFIMQKPETJSAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-28(26,27)14-5-2-12(3-6-14)21-18-15(17(20)25)10-23(22-18)16-7-4-13(24)8-11(16)9-19/h2-3,5-6,10-11,13,16,24H,4,7-8H2,1H3,(H2,20,25)(H,21,22).
What are the key properties of 1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 90355487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).