3-(1-benzofuran-3-yl)-1-methyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 262632
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1(c(cn(n1)C)C(=O)O)c1coc2c1cccc2
• Canonical SMILES: Cn1cc(c(n1)c1coc2c1cccc2)C(=O)O
• InChI: InChI=1S/C13H10N2O3/c1-15-6-9(13(16)17)12(14-15)10-7-18-11-5-3-2-4-8(10)11/h2-7H,1H3,(H,16,17)
• InChIKey: XIUQORIIBPJVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-3-yl)-1-methyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(1-benzofuran-3-yl)-1-methylpyrazole-4-carboxylic acid
• Synonyms: 3-(1-benzofuran-3-yl)-1-methyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD12913205
• PubChem SID: 164318542
• PubChem CID: 45792115

CALCULATED PROPERTIES

• Acid pKa: 3.3665013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12772581
• LogD (pH = 7.4): -1.1611422
• Log P: 2.2508879
• Molar Refractivity: 75.8229 cm^3
• Polarizability: 26.569725 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): 2.119

Product Information

• Purity: 95%