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

• ChemBase ID: 247102
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1c(cc(n1c1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-8-3-5-10(6-4-8)14-9(2)7-11(13-14)12(15)16/h3-7H,1-2H3,(H,15,16)
• InChIKey: NKHBUGPSFOPHET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(4-methylphenyl)pyrazole-3-carboxylic acid
• Synonyms: 5-methyl-1-(4-methylphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD08443745
• PubChem SID: 164303012
• PubChem CID: 22831927

CALCULATED PROPERTIES

• Acid pKa: 3.1681972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5071686
• LogD (pH = 7.4): -0.63560206
• Log P: 2.8154802
• Molar Refractivity: 61.4948 cm^3
• Polarizability: 23.265799 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.968

Product Information

• Purity: 95%