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

• ChemBase ID: 114067
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(n(nc(c1)c1ccc(cc1)C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C12H12N2O2/c1-8-3-5-9(6-4-8)10-7-11(12(15)16)14(2)13-10/h3-7H,1-2H3,(H,15,16)
• InChIKey: AGBUJDQCUQIKLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-methyl-3-(4-methylphenyl)-1{H}-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD08445995
• PubChem SID: 162098881
• PubChem CID: 20109899

CALCULATED PROPERTIES

• Acid pKa: 3.2778249
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31557405
• LogD (pH = 7.4): -0.90673476
• Log P: 2.525187
• Molar Refractivity: 71.9005 cm^3
• Polarizability: 23.941477 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.777

Product Information

• Purity: 95+%