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

• ChemBase ID: 115038
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: n1(nc(c(c1C)C(=O)O)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)n1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C14H16N2O2/c1-8-5-6-12(7-9(8)2)16-11(4)13(14(17)18)10(3)15-16/h5-7H,1-4H3,(H,17,18)
• InChIKey: MEBWTFWJIFVGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-3,5-dimethylpyrazole-4-carboxylic acid
• Synonyms: 1-(3,4-dimethylphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11920474
• PubChem SID: 162100028
• PubChem CID: 39348262

CALCULATED PROPERTIES

• Acid pKa: 3.220461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6309606
• LogD (pH = 7.4): -0.39752996
• Log P: 2.6547418
• Molar Refractivity: 71.4995 cm^3
• Polarizability: 26.785551 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.359

Product Information

• Purity: 95+%