(4Z)-4-(hydroxyimino)-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 58401
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: N1(C(=O)/C(=N\O)/C(=N1)C)c1ccccc1
• Canonical SMILES: O/N=C\1/C(=NN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C10H9N3O2/c1-7-9(12-15)10(14)13(11-7)8-5-3-2-4-6-8/h2-6,15H,1H3/b12-9-
• InChIKey: JHTUXIJDZXONIE-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-(hydroxyimino)-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: (4Z)-4-(hydroxyimino)-5-methyl-2-phenylpyrazol-3-one
• Synonyms: (4Z)-3-Methyl-1-phenyl-1H-pyrazole-4,5-dione 4-oxime; 5-Methyl-2-phenyl-2H-pyrazole-3,4-dione 4-oxime

Database IDs

• MDL Number: MFCD00448519
• PubChem SID: 162063164
• PubChem CID: 608928

CALCULATED PROPERTIES

• Acid pKa: 7.4092927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8874693
• LogD (pH = 7.4): 1.5981405
• Log P: 1.8927658
• Molar Refractivity: 54.111 cm^3
• Polarizability: 20.326876 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.471

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%