4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile

C16H12N4OS — CID 156860155

IUPAC4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
SMILESCc1[nH]n(-c2ccc(S)cn2)c(=O)c1-c1ccc(C#N)cc1
InChIInChI=1S/C16H12N4OS/c1-10-15(12-4-2-11(8-17)3-5-12)16(21)20(19-10)14-7-6-13(22)9-18-14/h2-7,9,19,22H,1H3
InChIKeyGFZGIKKGTBLTCG-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.70
Rot. Bonds2

About 4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile

4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile (PubChem CID 156860155) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
PubChem CID156860155
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile
SMILESCc1[nH]n(-c2ccc(S)cn2)c(=O)c1-c1ccc(C#N)cc1
InChIInChI=1S/C16H12N4OS/c1-10-15(12-4-2-11(8-17)3-5-12)16(21)20(19-10)14-7-6-13(22)9-18-14/h2-7,9,19,22H,1H3
InChIKeyGFZGIKKGTBLTCG-UHFFFAOYSA-N
XLogP2.70
TPSA74.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile 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 4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile (CID 156860155) is 4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile is Cc1[nH]n(-c2ccc(S)cn2)c(=O)c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile?
The InChIKey is GFZGIKKGTBLTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4OS/c1-10-15(12-4-2-11(8-17)3-5-12)16(21)20(19-10)14-7-6-13(22)9-18-14/h2-7,9,19,22H,1H3.
What are the key properties of 4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile?
4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile has a molecular weight of 308.37 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-3-oxo-2-(5-sulfanyl-2-pyridinyl)-1H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 156860155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).