3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 234506
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: c1(c(nn(c1)c1ccccc1)c1oc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C15H12N2O3/c1-10-7-8-13(20-10)14-12(15(18)19)9-17(16-14)11-5-3-2-4-6-11/h2-9H,1H3,(H,18,19)
• InChIKey: ILABVOISJHMHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)-1-phenylpyrazole-4-carboxylic acid
• Synonyms: 3-(5-methyl-2-furyl)-1-phenyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06357366
• PubChem SID: 164290416
• PubChem CID: 3471858

CALCULATED PROPERTIES

• Acid pKa: 3.333236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8579299
• LogD (pH = 7.4): -0.40939334
• Log P: 3.0095308
• Molar Refractivity: 73.9807 cm^3
• Polarizability: 29.329212 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 163°C
• Hydrophobicity(logP): 3.445

Product Information

• Purity: 95%