6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol

• ChemBase ID: 194276
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c([nH]n1)C)c1c(c2c(OCCO2)cc1)O
• Canonical SMILES: Cc1[nH]nc(c1c1ccc2c(c1)OCCO2)c1ccc2c(c1O)OCCO2
• InChI: InChI=1S/C20H18N2O5/c1-11-17(12-2-4-14-16(10-12)26-7-6-24-14)18(22-21-11)13-3-5-15-20(19(13)23)27-9-8-25-15/h2-5,10,23H,6-9H2,1H3,(H,21,22)
• InChIKey: XRCLPWMEBOMKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol
• IUPAC Traditional name: 6-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1H-pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxin-5-ol

Database IDs

• PubChem SID: 164250186
• PubChem CID: 5538665

CALCULATED PROPERTIES

• Acid pKa: 9.021452
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8797255
• LogD (pH = 7.4): 2.8698118
• Log P: 2.879992
• Molar Refractivity: 98.6912 cm^3
• Polarizability: 40.015194 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds