3-methyl-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 85682
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: N1(c2ccc(cc2)C)C(=O)CC(=N1)C
• Canonical SMILES: Cc1ccc(cc1)N1N=C(CC1=O)C
• InChI: InChI=1S/C11H12N2O/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12-13/h3-6H,7H2,1-2H3
• InChIKey: IOQOLGUXWSBWHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 86-92-0
• MDL Number: MFCD00035708
• PubChem SID: 162072798
• PubChem CID: 66591

CALCULATED PROPERTIES

• Acid pKa: 13.44724
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.040122
• LogD (pH = 7.4): 2.0401216
• Log P: 2.040122
• Molar Refractivity: 54.5337 cm^3
• Polarizability: 20.64211 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.829

Product Information

• Purity: 95%; 97%