2-{4-[(1E)-(hydroxyimino)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

• ChemBase ID: 260488
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: n1(nc(c(c1C)/C=N/O)C)CC(=O)O
• Canonical SMILES: O/N=C/c1c(C)nn(c1C)CC(=O)O
• InChI: InChI=1S/C8H11N3O3/c1-5-7(3-9-14)6(2)11(10-5)4-8(12)13/h3,14H,4H2,1-2H3,(H,12,13)/b9-3+
• InChIKey: KQSJTUXIXSKNNS-YCRREMRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(1E)-(hydroxyimino)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid
• IUPAC Traditional name: {4-[(1E)-(hydroxyimino)methyl]-3,5-dimethylpyrazol-1-yl}acetic acid
• Synonyms: 2-{4-[(1E)-(hydroxyimino)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid

Database IDs

• MDL Number: MFCD12197221
• PubChem SID: 164316398
• PubChem CID: 45791600

CALCULATED PROPERTIES

• Acid pKa: 3.603612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.06183
• LogD (pH = 7.4): -3.447128
• Log P: -0.4291407
• Molar Refractivity: 61.1929 cm^3
• Polarizability: 18.235954 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -0.748

Product Information

• Purity: 95%