ethyl (2E)-2-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(N-hydroxyimino)acetate

• ChemBase ID: 250495
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(/C(=N\O)/C(=O)OCC)c(n(nc1C)Cc1ccccc1)C
• Canonical SMILES: CCOC(=O)/C(=N/O)/c1c(C)nn(c1C)Cc1ccccc1
• InChI: InChI=1S/C16H19N3O3/c1-4-22-16(20)15(18-21)14-11(2)17-19(12(14)3)10-13-8-6-5-7-9-13/h5-9,21H,4,10H2,1-3H3/b18-15+
• InChIKey: QBWVRKZRGGJCOB-OBGWFSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(N-hydroxyimino)acetate
• IUPAC Traditional name: ethyl (2E)-2-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(N-hydroxyimino)acetate
• Synonyms: ethyl (2E)-(1-benzyl-3,5-dimethyl-1H-pyrazol-4-yl)(hydroxyimino)acetate

Database IDs

• MDL Number: MFCD07366421
• PubChem SID: 164306405
• PubChem CID: 8009248

CALCULATED PROPERTIES

• Acid pKa: 5.541063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4124024
• LogD (pH = 7.4): 0.9487393
• Log P: 2.7192674
• Molar Refractivity: 94.8523 cm^3
• Polarizability: 31.567472 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.73

Product Information

• Purity: 95%