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

• ChemBase ID: 30835
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(nn(c(c1)c1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1cc(nn1C)C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-8-3-5-9(6-4-8)11-7-10(12(15)16)13-14(11)2/h3-7H,1-2H3,(H,15,16)
• InChIKey: YEUAPBXLRBVFJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08446140
• PubChem SID: 160994142
• PubChem CID: 14354451

CALCULATED PROPERTIES

• Acid pKa: 3.1640093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21317166
• LogD (pH = 7.4): -0.9265469
• Log P: 2.525187
• Molar Refractivity: 71.9005 cm^3
• Polarizability: 23.938145 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false