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

• ChemBase ID: 262961
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(=O)c(c(n(n1c1ccc(cc1)C)C)C)N
• Canonical SMILES: Cc1ccc(cc1)n1n(C)c(c(c1=O)N)C
• InChI: InChI=1S/C12H15N3O/c1-8-4-6-10(7-5-8)15-12(16)11(13)9(2)14(15)3/h4-7H,13H2,1-3H3
• InChIKey: HEWJDMDQJOUREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11105957
• PubChem SID: 164318871
• PubChem CID: 12359800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8483857
• LogD (pH = 7.4): 0.84838796
• Log P: 0.84838796
• Molar Refractivity: 65.0829 cm^3
• Polarizability: 23.792377 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 0.902

Product Information

• Purity: 95%