ethyl 4-[(1E)-(hydroxyimino)methyl]-1-phenyl-1H-pyrazole-3-carboxylate

• ChemBase ID: 260001
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: c1(nn(cc1/C=N/O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(cc1/C=N/O)c1ccccc1
• InChI: InChI=1S/C13H13N3O3/c1-2-19-13(17)12-10(8-14-18)9-16(15-12)11-6-4-3-5-7-11/h3-9,18H,2H2,1H3/b14-8+
• InChIKey: DRGVSDRFDDWPSJ-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(1E)-(hydroxyimino)methyl]-1-phenyl-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-[(1E)-(hydroxyimino)methyl]-1-phenylpyrazole-3-carboxylate
• Synonyms: ethyl 4-[(1E)-(hydroxyimino)methyl]-1-phenyl-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD12197095
• PubChem SID: 164315911
• PubChem CID: 42962777

CALCULATED PROPERTIES

• Acid pKa: 8.469014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.326679
• LogD (pH = 7.4): 2.2917805
• Log P: 2.3271818
• Molar Refractivity: 71.2273 cm^3
• Polarizability: 26.942505 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.852

Product Information

• Purity: 95%