1-(2,5-dimethylphenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 233289
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: N1(C(=O)CC(=N1)C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)N1N=C(CC1=O)C)C
• InChI: InChI=1S/C12H14N2O/c1-8-4-5-9(2)11(6-8)14-12(15)7-10(3)13-14/h4-6H,7H2,1-3H3
• InChIKey: HYJKWZAGPAFYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04636887
• PubChem SID: 164289199
• PubChem CID: 3589846

CALCULATED PROPERTIES

• Acid pKa: 13.4449215
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5535433
• LogD (pH = 7.4): 2.553543
• Log P: 2.5535433
• Molar Refractivity: 59.5749 cm^3
• Polarizability: 22.407442 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.328

Product Information

• Purity: 95%