2-(1-methyl-1H-pyrazol-4-yl)-2-oxoacetic acid

• ChemBase ID: 266392
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(C(=O)C(=O)O)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)C(=O)O
• InChI: InChI=1S/C6H6N2O3/c1-8-3-4(2-7-8)5(9)6(10)11/h2-3H,1H3,(H,10,11)
• InChIKey: AIURWSUYOAFKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazol-4-yl)-2-oxoacetic acid
• IUPAC Traditional name: (1-methylpyrazol-4-yl)(oxo)acetic acid
• Synonyms: 2-(1-methyl-1H-pyrazol-4-yl)-2-oxoacetic acid

Database IDs

• MDL Number: MFCD09930004
• PubChem SID: 164322302
• PubChem CID: 24691719

CALCULATED PROPERTIES

• Acid pKa: 2.3150756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1429617
• LogD (pH = 7.4): -3.6006408
• Log P: -0.33220226
• Molar Refractivity: 47.1591 cm^3
• Polarizability: 13.316693 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): -1.19

Product Information

• Purity: 95%