1-benzyl-3-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 231148
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: N1(N=C(CC1=O)C)Cc1ccccc1
• Canonical SMILES: O=C1CC(=NN1Cc1ccccc1)C
• InChI: InChI=1S/C11H12N2O/c1-9-7-11(14)13(12-9)8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• InChIKey: MEDQPHZEAUFCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-benzyl-5-methyl-4H-pyrazol-3-one
• Synonyms: 2-Benzyl-5-methyl-2H-pyrazol-3-ol

Database IDs

• CAS Number: 946-23-6
• MDL Number: MFCD00461211
• PubChem SID: 164287058
• PubChem CID: 70349

CALCULATED PROPERTIES

• Acid pKa: 12.816558
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5931747
• LogD (pH = 7.4): 1.5932131
• Log P: 1.5932153
• Molar Refractivity: 54.3275 cm^3
• Polarizability: 20.73727 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.189

Product Information

• Purity: 95%