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

• ChemBase ID: 44207
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: C1(C(=O)NN=C1C)Cc1cc(ccc1)C
• Canonical SMILES: O=C1NN=C(C1Cc1cccc(c1)C)C
• InChI: InChI=1S/C12H14N2O/c1-8-4-3-5-10(6-8)7-11-9(2)13-14-12(11)15/h3-6,11H,7H2,1-2H3,(H,14,15)
• InChIKey: QTCCPVGNTDVCCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[(3-methylphenyl)methyl]-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-methyl-4-[(3-methylphenyl)methyl]-2,4-dihydropyrazol-3-one
• Synonyms: 5-Methyl-4-(3-methylbenzyl)-2,4-dihydro-3H-pyrazol-3-one

Database IDs

• MDL Number: MFCD11841006
• PubChem SID: 162048970
• PubChem CID: 45588370

CALCULATED PROPERTIES

• Acid pKa: 11.765425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2797692
• LogD (pH = 7.4): 2.2798288
• Log P: 2.2798464
• Molar Refractivity: 59.1299 cm^3
• Polarizability: 22.504227 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 207 °C; 206-207°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%