5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile

C17H19F2N5O2S — CID 10222314

IUPAC5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2N2CCCCCC2)nc1
InChIInChI=1S/C17H19F2N5O2S/c1-27(25,26)12-6-7-14(21-11-12)24-17(23-8-4-2-3-5-9-23)13(10-20)15(22-24)16(18)19/h6-7,11,16H,2-5,8-9H2,1H3
InChIKeyKVRANXGTKAWWAQ-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.86
Rot. Bonds4

About 5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile

5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile (PubChem CID 10222314) has the molecular formula C17H19F2N5O2S and a molecular weight of 395.44 g/mol. Its IUPAC name is 5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile
PubChem CID10222314
Molecular FormulaC17H19F2N5O2S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2N2CCCCCC2)nc1
InChIInChI=1S/C17H19F2N5O2S/c1-27(25,26)12-6-7-14(21-11-12)24-17(23-8-4-2-3-5-9-23)13(10-20)15(22-24)16(18)19/h6-7,11,16H,2-5,8-9H2,1H3
InChIKeyKVRANXGTKAWWAQ-UHFFFAOYSA-N
XLogP2.86
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile (CID 10222314) is 5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile is CS(=O)(=O)c1ccc(-n2nc(C(F)F)c(C#N)c2N2CCCCCC2)nc1.
What is the InChIKey of 5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile?
The InChIKey is KVRANXGTKAWWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O2S/c1-27(25,26)12-6-7-14(21-11-12)24-17(23-8-4-2-3-5-9-23)13(10-20)15(22-24)16(18)19/h6-7,11,16H,2-5,8-9H2,1H3.
What are the key properties of 5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile?
5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile has a molecular weight of 395.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-3-(difluoromethyl)-1-(5-methylsulfonyl-2-pyridinyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 10222314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).