4,7-dimethoxy-5-(1H-pyrazol-3-yl)-1-benzofuran-6-ol

• ChemBase ID: 219875
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: c1(c(c(c2c(c1OC)cco2)OC)O)c1n[nH]cc1
• Canonical SMILES: COc1c(O)c(c2n[nH]cc2)c(c2c1occ2)OC
• InChI: InChI=1S/C13H12N2O4/c1-17-11-7-4-6-19-12(7)13(18-2)10(16)9(11)8-3-5-14-15-8/h3-6,16H,1-2H3,(H,14,15)
• InChIKey: CFVHKJWMIKHIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-5-(1H-pyrazol-3-yl)-1-benzofuran-6-ol
• IUPAC Traditional name: 4,7-dimethoxy-5-(1H-pyrazol-3-yl)-1-benzofuran-6-ol

Database IDs

• PubChem SID: 164275785
• PubChem CID: 17571750

CALCULATED PROPERTIES

• Acid pKa: 7.990425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8493019
• LogD (pH = 7.4): 1.7525076
• Log P: 1.850721
• Molar Refractivity: 68.258 cm^3
• Polarizability: 28.117466 Å^3
• Polar Surface Area: 80.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds