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

• ChemBase ID: 184840
• Molecular Formular: C19H16N2O5
• Molecular Mass: 352.34074
• Monoisotopic Mass: 352.10592162
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c([nH]n1)C)c1c(c2c(OCO2)cc1)O
• Canonical SMILES: Cc1[nH]nc(c1c1ccc2c(c1)OCCO2)c1ccc2c(c1O)OCO2
• InChI: InChI=1S/C19H16N2O5/c1-10-16(11-2-4-13-15(8-11)24-7-6-23-13)17(21-20-10)12-3-5-14-19(18(12)22)26-9-25-14/h2-5,8,22H,6-7,9H2,1H3,(H,20,21)
• InChIKey: YEYLZFGIAYLFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240750
• PubChem CID: 16396099

CALCULATED PROPERTIES

• Acid pKa: 8.8832855
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.9897802
• LogD (pH = 7.4): 2.9761643
• Log P: 2.9900928
• Molar Refractivity: 93.5007 cm^3
• Polarizability: 38.17074 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