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

• ChemBase ID: 244248
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(C(=O)C(=O)O)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)C(=O)O
• InChI: InChI=1S/C7H8N2O3/c1-2-9-4-5(3-8-9)6(10)7(11)12/h3-4H,2H2,1H3,(H,11,12)
• InChIKey: IYANGQODFXKPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18889910
• PubChem SID: 164300158
• PubChem CID: 63812494

CALCULATED PROPERTIES

• Acid pKa: 2.4787364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6543143
• LogD (pH = 7.4): -3.238297
• Log P: 0.09262458
• Molar Refractivity: 51.9077 cm^3
• Polarizability: 15.125345 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): -0.661

Product Information

• Purity: 95%