1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide

C18H21N5O3S — CID 89463951

IUPAC1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3CCCCC3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C18H21N5O3S/c1-27(25,26)14-8-6-13(7-9-14)21-18-15(17(20)24)11-23(22-18)16-5-3-2-4-12(16)10-19/h6-9,11-12,16H,2-5H2,1H3,(H2,20,24)(H,21,22)
InChIKeyYIKWKYDCXBWSII-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.38
Rot. Bonds5

About 1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide

1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide (PubChem CID 89463951) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
PubChem CID89463951
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
SMILESCS(=O)(=O)c1ccc(Nc2nn(C3CCCCC3C#N)cc2C(N)=O)cc1
InChIInChI=1S/C18H21N5O3S/c1-27(25,26)14-8-6-13(7-9-14)21-18-15(17(20)24)11-23(22-18)16-5-3-2-4-12(16)10-19/h6-9,11-12,16H,2-5H2,1H3,(H2,20,24)(H,21,22)
InChIKeyYIKWKYDCXBWSII-UHFFFAOYSA-N
XLogP2.38
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide (CID 89463951) is 1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide is CS(=O)(=O)c1ccc(Nc2nn(C3CCCCC3C#N)cc2C(N)=O)cc1.
What is the InChIKey of 1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
The InChIKey is YIKWKYDCXBWSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-27(25,26)14-8-6-13(7-9-14)21-18-15(17(20)24)11-23(22-18)16-5-3-2-4-12(16)10-19/h6-9,11-12,16H,2-5H2,1H3,(H2,20,24)(H,21,22).
What are the key properties of 1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide?
1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide has a molecular weight of 387.47 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanocyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 89463951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).