3,4-dimethyl-2-(1H-pyrazol-1-yl)benzoic acid

• ChemBase ID: 50224
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(n2nccc2)c(c(cc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1n1cccn1)C)C
• InChI: InChI=1S/C12H12N2O2/c1-8-4-5-10(12(15)16)11(9(8)2)14-7-3-6-13-14/h3-7H,1-2H3,(H,15,16)
• InChIKey: TXZBPEUZGQVBIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-(1H-pyrazol-1-yl)benzoic acid
• IUPAC Traditional name: 3,4-dimethyl-2-(pyrazol-1-yl)benzoic acid
• Synonyms: 3,4-Dimethyl-2-(1H-pyrazol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09054735
• PubChem SID: 162054987
• PubChem CID: 53409163

CALCULATED PROPERTIES

• Acid pKa: 3.6189625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85910773
• LogD (pH = 7.4): -0.59551126
• Log P: 2.74349
• Molar Refractivity: 61.7583 cm^3
• Polarizability: 23.261972 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false