1-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 272844
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)C(=O)O
• InChI: InChI=1S/C12H12N2O3/c1-17-11-4-2-9(3-5-11)7-14-8-10(6-13-14)12(15)16/h2-6,8H,7H2,1H3,(H,15,16)
• InChIKey: JMWJJDKQQMMJRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08456928
• PubChem SID: 164328754
• PubChem CID: 43565362

CALCULATED PROPERTIES

• Acid pKa: 3.4260244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44247928
• LogD (pH = 7.4): -1.7721428
• Log P: 1.6254907
• Molar Refractivity: 73.2934 cm^3
• Polarizability: 23.371946 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.138

Product Information

• Purity: 95%