4-(4-acetyl-5-methyl-1H-pyrazol-1-yl)benzonitrile

• ChemBase ID: 281345
• Molecular Formular: C13H11N3O
• Molecular Mass: 225.24594
• Monoisotopic Mass: 225.09021199
• SMILES: c1(c(n(nc1)c1ccc(C#N)cc1)C)C(=O)C
• Canonical SMILES: N#Cc1ccc(cc1)n1ncc(c1C)C(=O)C
• InChI: InChI=1S/C13H11N3O/c1-9-13(10(2)17)8-15-16(9)12-5-3-11(7-14)4-6-12/h3-6,8H,1-2H3
• InChIKey: BHTAKJHFFQTXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetyl-5-methyl-1H-pyrazol-1-yl)benzonitrile
• IUPAC Traditional name: 4-(4-acetyl-5-methylpyrazol-1-yl)benzonitrile
• Synonyms: 4-(4-acetyl-5-methyl-1H-pyrazol-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD00103452
• PubChem SID: 180666876
• PubChem CID: 2805773

CALCULATED PROPERTIES

• Acid pKa: 15.336648
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.672341
• LogD (pH = 7.4): 1.672369
• Log P: 1.6723694
• Molar Refractivity: 65.6938 cm^3
• Polarizability: 24.738075 Å^3
• Polar Surface Area: 58.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 1.711

Product Information

• Purity: 95%