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

• ChemBase ID: 239506
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(c(c(cn1)C(=O)O)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1C)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-8-9(12(15)16)7-13-14(8)10-5-3-4-6-11(10)17-2/h3-7H,1-2H3,(H,15,16)
• InChIKey: CXZVLXYXEQMPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04122760
• PubChem SID: 164295416
• PubChem CID: 4255852

CALCULATED PROPERTIES

• Acid pKa: 3.2516742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48334482
• LogD (pH = 7.4): -1.6800338
• Log P: 1.7585373
• Molar Refractivity: 63.2888 cm^3
• Polarizability: 24.033241 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.187

Product Information

• Purity: 95%