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

• ChemBase ID: 188835
• Molecular Formular: C14H11F3N2O4
• Molecular Mass: 328.2433496
• Monoisotopic Mass: 328.0670915
• SMILES: c1(c2cc(C(F)(F)F)[nH]n2)c(c(c2c(c1OC)cco2)OC)O
• Canonical SMILES: COc1c(c2n[nH]c(c2)C(F)(F)F)c(O)c(c2c1cco2)OC
• InChI: InChI=1S/C14H11F3N2O4/c1-21-11-6-3-4-23-12(6)13(22-2)10(20)9(11)7-5-8(19-18-7)14(15,16)17/h3-5,20H,1-2H3,(H,18,19)
• InChIKey: YYPKLNBXHOZIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244745
• PubChem CID: 16397196

CALCULATED PROPERTIES

• Acid pKa: 7.9459953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6470234
• LogD (pH = 7.4): 2.5410933
• Log P: 2.6485705
• Molar Refractivity: 74.1092 cm^3
• Polarizability: 29.240881 Å^3
• Polar Surface Area: 80.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds