2-oxo-2-(trimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase ID: 250653
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: c1(c(nn(c1C)C)C)C(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C8H10N2O3/c1-4-6(7(11)8(12)13)5(2)10(3)9-4/h1-3H3,(H,12,13)
• InChIKey: KUKWJQSSIWGSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(trimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: oxo(trimethylpyrazol-4-yl)acetic acid
• Synonyms: oxo(1,3,5-trimethyl-1H-pyrazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD07355833
• PubChem SID: 164306563
• PubChem CID: 7131332

CALCULATED PROPERTIES

• Acid pKa: 2.1792657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5387278
• LogD (pH = 7.4): -3.2561197
• Log P: -0.43032324
• Molar Refractivity: 56.9003 cm^3
• Polarizability: 16.794493 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -0.092

Product Information

• Purity: 95%