ethyl (2E)-2-(N-hydroxyimino)-2-(trimethyl-1H-pyrazol-4-yl)acetate

• ChemBase ID: 249767
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: c1(/C(=N\O)/C(=O)OCC)c(nn(c1C)C)C
• Canonical SMILES: CCOC(=O)/C(=N/O)/c1c(C)nn(c1C)C
• InChI: InChI=1S/C10H15N3O3/c1-5-16-10(14)9(12-15)8-6(2)11-13(4)7(8)3/h15H,5H2,1-4H3/b12-9+
• InChIKey: XKAXFWNCAMMSEV-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366316
• PubChem SID: 164305677
• PubChem CID: 6417106

CALCULATED PROPERTIES

• Acid pKa: 5.459777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63007843
• LogD (pH = 7.4): -0.8473245
• Log P: 0.99479413
• Molar Refractivity: 70.2397 cm^3
• Polarizability: 22.038088 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 180°C
• Hydrophobicity(logP): 0.962

Product Information

• Purity: 95%