1,5-dimethyl-2-(4-methylphenyl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 137278
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: Cc1ccc(cc1)n1c(=O)cc(n1C)C
• Canonical SMILES: Cc1ccc(cc1)n1c(=O)cc(n1C)C
• InChI: InChI=1S/C12H14N2O/c1-9-4-6-11(7-5-9)14-12(15)8-10(2)13(14)3/h4-8H,1-3H3
• InChIKey: CSVSLJZHBKTVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-2-(4-methylphenyl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-2-(4-methylphenyl)pyrazol-3-one
• Synonyms: 1,5-Dimethyl-2-(p-tolyl)-1H-pyrazol-3(2H)-one; 4′-Methylphenazone; 4-Methylphenazone; 2,3-Dimethyl-1-(4-methylphenyl)-3-pyrazolin-5-one; 4-甲基安替比林; 4′-甲基非那宗; 2,3-二甲基-1-(4-甲基苯基)-3-吡唑啉-5-酮

Database IDs

• CAS Number: 56430-08-1
• EC Number: 260-175-6
• MDL Number: MFCD00003140
• PubChem SID: 162231542
• PubChem CID: 91854

CALCULATED PROPERTIES

• Log P: 1.7323933
• Molar Refractivity: 61.458 cm^3
• Polarizability: 22.65731 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7323906
• LogD (pH = 7.4): 1.7323931

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥99%; 95+%
• Empirical Formula (Hill Notation): C12H14N2O