3-(2,4,5-trimethylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 120800
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(c(c2cc(c(cc2C)C)C)n[nH]c1)C(=O)O
• Canonical SMILES: Cc1cc(C)c(cc1c1n[nH]cc1C(=O)O)C
• InChI: InChI=1S/C13H14N2O2/c1-7-4-9(3)10(5-8(7)2)12-11(13(16)17)6-14-15-12/h4-6H,1-3H3,(H,14,15)(H,16,17)
• InChIKey: SAOIXHGGULNQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4,5-trimethylphenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(2,4,5-trimethylphenyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(2,4,5-trimethylphenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162215153
• PubChem CID: 50889292

CALCULATED PROPERTIES

• Acid pKa: 3.3849761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.390696
• LogD (pH = 7.4): 0.09772475
• Log P: 3.5083525
• Molar Refractivity: 66.8894 cm^3
• Polarizability: 25.708323 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true