3-ethyl-2-(1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 50225
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(n2nccc2)c(ccc1)CC)C(=O)O
• Canonical SMILES: CCc1cccc(c1n1cccn1)C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-2-9-5-3-6-10(12(15)16)11(9)14-8-4-7-13-14/h3-8H,2H2,1H3,(H,15,16)
• InChIKey: JRLZTPHQMUWAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-(1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-ethyl-2-(pyrazol-1-yl)benzoic acid
• Synonyms: 3-Ethyl-2-(1H-pyrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09054736
• PubChem SID: 162054988
• PubChem CID: 53409749

CALCULATED PROPERTIES

• Acid pKa: 3.4233718
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5979761
• LogD (pH = 7.4): -0.7253415
• Log P: 2.5115113
• Molar Refractivity: 61.3181 cm^3
• Polarizability: 23.338333 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false