3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 35890
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(c2c(cc(cc2)C)C)n[nH]c1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C)c1n[nH]cc1C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-7-3-4-9(8(2)5-7)11-10(12(15)16)6-13-14-11/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: KGEQBBPEZHGSNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2,4-dimethylphenyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(2,4-Dimethylphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD04214818
• PubChem SID: 160999197
• PubChem CID: 975679

CALCULATED PROPERTIES

• Acid pKa: 3.3850424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8772822
• LogD (pH = 7.4): -0.41569465
• Log P: 2.9949312
• Molar Refractivity: 61.8482 cm^3
• Polarizability: 23.943712 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false