2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H15F3N4OS — CID 1357046

IUPAC2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C)n(C(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)n1
InChIInChI=1S/C20H15F3N4OS/c1-12-8-13(2)27(26-12)18(28)11-29-19-15(10-24)16(20(21,22)23)9-17(25-19)14-6-4-3-5-7-14/h3-9H,11H2,1-2H3
InChIKeyRXRBJXAEYTVFEL-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.88
Rot. Bonds4

About 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 1357046) has the molecular formula C20H15F3N4OS and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID1357046
Molecular FormulaC20H15F3N4OS
Molecular Weight416.43 g/mol
Exact Mass416.09
IUPAC Name2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C)n(C(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)n1
InChIInChI=1S/C20H15F3N4OS/c1-12-8-13(2)27(26-12)18(28)11-29-19-15(10-24)16(20(21,22)23)9-17(25-19)14-6-4-3-5-7-14/h3-9H,11H2,1-2H3
InChIKeyRXRBJXAEYTVFEL-UHFFFAOYSA-N
XLogP4.88
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-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 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 1357046) is 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C)n(C(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)n1.
What is the InChIKey of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is RXRBJXAEYTVFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4OS/c1-12-8-13(2)27(26-12)18(28)11-29-19-15(10-24)16(20(21,22)23)9-17(25-19)14-6-4-3-5-7-14/h3-9H,11H2,1-2H3.
What are the key properties of 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 416.43 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpyrazol-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1357046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).