ethyl (2Z)-2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-(N-hydroxyimino)acetate

• ChemBase ID: 250288
• Molecular Formular: C15H16FN3O3
• Molecular Mass: 305.3042432
• Monoisotopic Mass: 305.11756961
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)/C(=N/O)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=N\O)/c1c(C)nn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3O3/c1-4-22-15(20)14(18-21)13-9(2)17-19(10(13)3)12-7-5-11(16)6-8-12/h5-8,21H,4H2,1-3H3/b18-14-
• InChIKey: QZLRGQORTLZBCZ-JXAWBTAJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07344328
• PubChem SID: 164306198
• PubChem CID: 9698942

CALCULATED PROPERTIES

• Acid pKa: 5.104807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2212734
• LogD (pH = 7.4): 0.7406042
• Log P: 2.7954545
• Molar Refractivity: 79.9144 cm^3
• Polarizability: 30.179054 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 157°C
• Hydrophobicity(logP): 3.245

Product Information

• Purity: 95%