4,7-dimethoxy-5-[5-(1,1,2,2-tetrafluoroethyl)-1H-pyrazol-3-yl]-1-benzofuran-6-ol

• ChemBase ID: 189267
• Molecular Formular: C15H12F4N2O4
• Molecular Mass: 360.2603928
• Monoisotopic Mass: 360.07331975
• SMILES: c1(C(C(F)F)(F)F)cc(c2c(c(c3c(c2OC)cco3)OC)O)n[nH]1
• Canonical SMILES: COc1c(c2n[nH]c(c2)C(C(F)F)(F)F)c(O)c(c2c1cco2)OC
• InChI: InChI=1S/C15H12F4N2O4/c1-23-11-6-3-4-25-12(6)13(24-2)10(22)9(11)7-5-8(21-20-7)15(18,19)14(16)17/h3-5,14,22H,1-2H3,(H,20,21)
• InChIKey: ARJZMNLQJIFVSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245177
• PubChem CID: 5768846

CALCULATED PROPERTIES

• Acid pKa: 7.9704065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8589854
• LogD (pH = 7.4): 2.7581263
• Log P: 2.860453
• Molar Refractivity: 77.8875 cm^3
• Polarizability: 30.894087 Å^3
• Polar Surface Area: 80.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds