1-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 263216
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1c(ccn1c1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)n1ccc(n1)C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-16-9-4-2-8(3-5-9)13-7-6-10(12-13)11(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: WKALCJSOAPWBSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methoxyphenyl)pyrazole-3-carboxylic acid
• Synonyms: 1-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11193608
• PubChem SID: 164319126
• PubChem CID: 28974022

CALCULATED PROPERTIES

• Acid pKa: 3.1649115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3657512
• LogD (pH = 7.4): -1.5066557
• Log P: 1.9448262
• Molar Refractivity: 57.7671 cm^3
• Polarizability: 22.272493 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.218

Product Information

• Purity: 95%