3-(3,4-dimethylphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114084
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(n(nc(c1)c1cc(c(cc1)C)C)C)C(=O)O
• Canonical SMILES: Cc1cc(ccc1C)c1cc(n(n1)C)C(=O)O
• InChI: InChI=1S/C13H14N2O2/c1-8-4-5-10(6-9(8)2)11-7-12(13(16)17)15(3)14-11/h4-7H,1-3H3,(H,16,17)
• InChIKey: JRJNMHXLWSFKSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethylphenyl)-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(3,4-dimethylphenyl)-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-(3,4-dimethylphenyl)-1-methyl-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD14241536
• PubChem SID: 162099138
• PubChem CID: 33675907

CALCULATED PROPERTIES

• Acid pKa: 3.2778084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8289889
• LogD (pH = 7.4): -0.39331475
• Log P: 3.0386083
• Molar Refractivity: 76.9417 cm^3
• Polarizability: 25.706364 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.11

Product Information

• Purity: 95+%