4-benzoyl-5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 251241
• Molecular Formular: C17H14N2O2
• Molecular Mass: 278.30526
• Monoisotopic Mass: 278.1055277
• SMILES: c1(c(=O)n([nH]c1C)c1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: Cc1[nH]n(c(=O)c1C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,18H,1H3
• InChIKey: KJTRXVXWSSPHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one
• Synonyms: 4-Benzoyl-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one; 4-benzoyl-5-methyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

Database IDs

• CAS Number: 4551-69-3
• MDL Number: MFCD00003136
• PubChem SID: 164307151
• PubChem CID: 354929

CALCULATED PROPERTIES

• Acid pKa: 4.7089887
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8984733
• LogD (pH = 7.4): 1.4075373
• Log P: 2.6183598
• Molar Refractivity: 92.0264 cm^3
• Polarizability: 30.538979 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.225

Product Information

• Purity: 95%; 98%