1-(2,4-dimethylphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 115031
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(c(c(cn1)C(=O)O)C)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C13H14N2O2/c1-8-4-5-12(9(2)6-8)15-10(3)11(7-14-15)13(16)17/h4-7H,1-3H3,(H,16,17)
• InChIKey: KZQSTFHDRZXJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12528797
• PubChem SID: 162099809
• PubChem CID: 43381592

CALCULATED PROPERTIES

• Acid pKa: 3.2525635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70137846
• LogD (pH = 7.4): -0.4954771
• Log P: 2.9430513
• Molar Refractivity: 66.908 cm^3
• Polarizability: 25.02364 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.101

Product Information

• Purity: 95+%