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

• ChemBase ID: 252515
• Molecular Formular: C14H10N2O3
• Molecular Mass: 254.2408
• Monoisotopic Mass: 254.06914219
• SMILES: c1(n(nc(c1)c1occc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(nn1c1ccccc1)c1ccco1
• InChI: InChI=1S/C14H10N2O3/c17-14(18)12-9-11(13-7-4-8-19-13)15-16(12)10-5-2-1-3-6-10/h1-9H,(H,17,18)
• InChIKey: NQQPNNSSTWGYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444367
• PubChem SID: 164308425
• PubChem CID: 812101

CALCULATED PROPERTIES

• Acid pKa: 3.4282234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.669309
• LogD (pH = 7.4): -0.6656639
• Log P: 2.7299707
• Molar Refractivity: 68.7085 cm^3
• Polarizability: 27.565083 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 3.826

Product Information

• Purity: 95%