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

• ChemBase ID: 241167
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1(c(c(cn1)C(=O)O)C)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1ncc(c1C)C(=O)O)C
• InChI: InChI=1S/C13H14N2O2/c1-8-4-5-9(2)12(6-8)15-10(3)11(7-14-15)13(16)17/h4-7H,1-3H3,(H,16,17)
• InChIKey: YQTLGLWPKDKQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11132834
• PubChem SID: 164297077
• PubChem CID: 43132856

CALCULATED PROPERTIES

• Acid pKa: 3.2525601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70137775
• LogD (pH = 7.4): -0.49547726
• Log P: 2.9430513
• Molar Refractivity: 66.908 cm^3
• Polarizability: 25.02492 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.167

Product Information

• Purity: 95%