1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 80455
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(c2ccc(cc2)OC)c(c(cn1)C(=O)O)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-8-11(12(15)16)7-13-14(8)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3,(H,15,16)
• InChIKey: JPFGKGZYCXLEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxylic acid
• Synonyms: 1-(4-Methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 187998-64-7
• MDL Number: MFCD02677745
• PubChem SID: 162067575
• PubChem CID: 2776133

CALCULATED PROPERTIES

• Acid pKa: 3.252665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48311216
• LogD (pH = 7.4): -1.6799864
• Log P: 1.7585373
• Molar Refractivity: 63.2888 cm^3
• Polarizability: 24.026083 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213-215°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%