4-methoxy-1-phenyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 114151
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1c(c(cn1c1ccccc1)OC)C(=O)O
• Canonical SMILES: COc1cn(nc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C11H10N2O3/c1-16-9-7-13(12-10(9)11(14)15)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15)
• InChIKey: PIHGVXDRIJINMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1-phenyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-methoxy-1-phenylpyrazole-3-carboxylic acid
• Synonyms: 4-methoxy-1-phenyl-1H-pyrazole-3-carboxylic acid; 4-methoxy-1-phenyl-1{H}-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 956436-97-8
• MDL Number: MFCD06655665
• PubChem SID: 162099126
• PubChem CID: 4962236

CALCULATED PROPERTIES

• Acid pKa: 3.815252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25735173
• LogD (pH = 7.4): -1.3104897
• Log P: 1.9448262
• Molar Refractivity: 57.7671 cm^3
• Polarizability: 22.27774 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Partition Coefficient: 1.128
• Hydrophobicity(logP): 1.929

Product Information

• Purity: 95%; 95+%