3-(furan-2-yl)-1-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 255234
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: c1(n(nc(c1)c1occc1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1C(=O)O)c1ccco1
• InChI: InChI=1S/C15H12N2O3/c1-10-4-6-11(7-5-10)17-13(15(18)19)9-12(16-17)14-3-2-8-20-14/h2-9H,1H3,(H,18,19)
• InChIKey: LOGNWPIEVNCXNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(furan-2-yl)-2-(4-methylphenyl)pyrazole-3-carboxylic acid
• Synonyms: 3-(2-furyl)-1-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03982095
• PubChem SID: 164311144
• PubChem CID: 812102

CALCULATED PROPERTIES

• Acid pKa: 3.4282231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1827302
• LogD (pH = 7.4): -0.15224256
• Log P: 3.243392
• Molar Refractivity: 73.7497 cm^3
• Polarizability: 29.328228 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.325

Product Information

• Purity: 95%