[(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)sulfanyl]formonitrile

• ChemBase ID: 280672
• Molecular Formular: C11H10N4S
• Molecular Mass: 230.2889
• Monoisotopic Mass: 230.06261734
• SMILES: c1(n(nc(c1SC#N)C)c1ccccc1)N
• Canonical SMILES: N#CSc1c(C)nn(c1N)c1ccccc1
• InChI: InChI=1S/C11H10N4S/c1-8-10(16-7-12)11(13)15(14-8)9-5-3-2-4-6-9/h2-6H,13H2,1H3
• InChIKey: LRJWBZOWAHNTSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)sulfanyl]formonitrile
• IUPAC Traditional name: [(5-amino-3-methyl-1-phenylpyrazol-4-yl)sulfanyl]formonitrile
• Synonyms: [(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)sulfanyl]formonitrile

Database IDs

• MDL Number: MFCD02704544
• PubChem SID: 180666203
• PubChem CID: 10376560

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7458913
• LogD (pH = 7.4): 1.7481701
• Log P: 1.7481993
• Molar Refractivity: 66.8303 cm^3
• Polarizability: 25.05612 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.094

Product Information

• Purity: 95%