3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 82832
• Molecular Formular: C11H9N3S
• Molecular Mass: 215.27426
• Monoisotopic Mass: 215.0517183
• SMILES: n1c(c(cn1c1ccccc1)C#N)SC
• Canonical SMILES: CSc1nn(cc1C#N)c1ccccc1
• InChI: InChI=1S/C11H9N3S/c1-15-11-9(7-12)8-14(13-11)10-5-3-2-4-6-10/h2-6,8H,1H3
• InChIKey: WDVSTMSXZWGURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-(methylsulfanyl)-1-phenylpyrazole-4-carbonitrile
• Synonyms: 3-(methylthio)-1-phenyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 175203-46-0
• MDL Number: MFCD00173847
• PubChem SID: 162069951
• PubChem CID: 2779164

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1378336
• LogD (pH = 7.4): 3.1378353
• Log P: 3.1378353
• Molar Refractivity: 63.2137 cm^3
• Polarizability: 24.155994 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true