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

• ChemBase ID: 86075
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: N1=C(/C(=N\O)/C(=O)N1C)C
• Canonical SMILES: O/N=C/1\C(=NN(C1=O)C)C
• InChI: InChI=1S/C5H7N3O2/c1-3-4(7-10)5(9)8(2)6-3/h10H,1-2H3
• InChIKey: OAUNJIILDXESFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00126396
• PubChem SID: 162073191
• PubChem CID: 2797453

CALCULATED PROPERTIES

• Acid pKa: 7.72023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23221065
• LogD (pH = 7.4): 0.06589463
• Log P: 0.23480733
• Molar Refractivity: 34.3334 cm^3
• Polarizability: 12.686616 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true