1-(2-methoxy-5-methylphenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 264550
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: n1(nc(cc1)C(=O)O)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1ccc(n1)C(=O)O)C
• InChI: InChI=1S/C12H12N2O3/c1-8-3-4-11(17-2)10(7-8)14-6-5-9(13-14)12(15)16/h3-7H,1-2H3,(H,15,16)
• InChIKey: PHXPHNJWLWDHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-methylphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methoxy-5-methylphenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(2-methoxy-5-methylphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11193612
• PubChem SID: 164320460
• PubChem CID: 28974046

CALCULATED PROPERTIES

• Acid pKa: 3.1646893
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14748514
• LogD (pH = 7.4): -0.9932669
• Log P: 2.4582477
• Molar Refractivity: 62.8083 cm^3
• Polarizability: 24.03947 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.717

Product Information

• Purity: 95%