5-methyl-1-(2-methylphenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 83170
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: n1(c2ccccc2C)c(c(C(=O)O)cn1)C
• Canonical SMILES: Cc1ccccc1n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C12H12N2O2/c1-8-5-3-4-6-11(8)14-9(2)10(7-13-14)12(15)16/h3-7H,1-2H3,(H,15,16)
• InChIKey: ZAECUUMNEFZBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 423768-56-3
• MDL Number: MFCD03407350
• PubChem SID: 162070289
• PubChem CID: 2779777

CALCULATED PROPERTIES

• Acid pKa: 3.2525635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18795845
• LogD (pH = 7.4): -1.0088983
• Log P: 2.42963
• Molar Refractivity: 61.8668 cm^3
• Polarizability: 23.261686 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.771

Product Information

• Purity: 95%; 97%