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

• ChemBase ID: 193124
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: c1(c2[nH]nc(c2)C)c(c(c2c(c1OC)cco2)OC)O
• Canonical SMILES: COc1c(c2[nH]nc(c2)C)c(O)c(c2c1cco2)OC
• InChI: InChI=1S/C14H14N2O4/c1-7-6-9(16-15-7)10-11(17)14(19-3)13-8(4-5-20-13)12(10)18-2/h4-6,17H,1-3H3,(H,15,16)
• InChIKey: FQVWBZQWMPFNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethoxy-5-(3-methyl-1H-pyrazol-5-yl)-1-benzofuran-6-ol
• IUPAC Traditional name: 4,7-dimethoxy-5-(5-methyl-2H-pyrazol-3-yl)-1-benzofuran-6-ol

Database IDs

• PubChem SID: 164249034
• PubChem CID: 5417045

CALCULATED PROPERTIES

• Acid pKa: 8.422116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5152485
• LogD (pH = 7.4): 1.4771702
• Log P: 1.516242
• Molar Refractivity: 73.099 cm^3
• Polarizability: 29.868643 Å^3
• Polar Surface Area: 80.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds