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

• ChemBase ID: 247430
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: n1n(c(cc1C(=O)O)C)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C13H14N2O2/c1-8-4-9(2)6-11(5-8)15-10(3)7-12(14-15)13(16)17/h4-7H,1-3H3,(H,16,17)
• InChIKey: JIPYFKORUPMWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09901159
• PubChem SID: 164303340
• PubChem CID: 24271260

CALCULATED PROPERTIES

• Acid pKa: 3.1681955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0205889
• LogD (pH = 7.4): -0.12218085
• Log P: 3.3289018
• Molar Refractivity: 66.536 cm^3
• Polarizability: 25.030903 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.467

Product Information

• Purity: 95%