4-[(hydroxyimino)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 82600
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1(n(c2ccccc2)c(=O)c(c1C)/C=N/O)C
• Canonical SMILES: O/N=C/c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C12H13N3O2/c1-9-11(8-13-17)12(16)15(14(9)2)10-6-4-3-5-7-10/h3-8,17H,1-2H3
• InChIKey: USGRDSGMDRNIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(hydroxyimino)methyl]-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-[(hydroxyimino)methyl]-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxaldehyde oxime

Database IDs

• CAS Number: 89169-88-0
• MDL Number: MFCD00085039
• PubChem SID: 162069719
• PubChem CID: 9582222

CALCULATED PROPERTIES

• Acid pKa: 8.139548
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6560437
• LogD (pH = 7.4): 0.5847208
• Log P: 0.65707844
• Molar Refractivity: 65.3874 cm^3
• Polarizability: 24.164669 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true