(2E)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(N-hydroxyimino)acetamide

• ChemBase ID: 231309
• Molecular Formular: C13H14N4O3
• Molecular Mass: 274.27526
• Monoisotopic Mass: 274.10659033
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)/C=N/O
• Canonical SMILES: O/N=C/C(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C13H14N4O3/c1-9-12(15-11(18)8-14-20)13(19)17(16(9)2)10-6-4-3-5-7-10/h3-8,20H,1-2H3,(H,15,18)/b14-8+
• InChIKey: IATJYMJIYUYPMR-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(N-hydroxyimino)acetamide
• IUPAC Traditional name: (2E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(N-hydroxyimino)acetamide
• Synonyms: N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-hydroxyimino-acetamide

Database IDs

• MDL Number: MFCD00218946
• PubChem SID: 164287219
• PubChem CID: 9563055

CALCULATED PROPERTIES

• Acid pKa: 7.0896673
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24197848
• LogD (pH = 7.4): -0.22666788
• Log P: 0.25296366
• Molar Refractivity: 74.1635 cm^3
• Polarizability: 27.25904 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.343

Product Information

• Purity: 95%