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

• ChemBase ID: 184762
• Molecular Formular: C21H24N2O7
• Molecular Mass: 416.42446
• Monoisotopic Mass: 416.15835112
• SMILES: C1(=NNC(C1O)c1cc2c(OCCO2)cc1)c1c(cc(cc1)OCOC)OCOC
• Canonical SMILES: COCOc1cc(OCOC)ccc1C1=NNC(C1O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H24N2O7/c1-25-11-29-14-4-5-15(17(10-14)30-12-26-2)20-21(24)19(22-23-20)13-3-6-16-18(9-13)28-8-7-27-16/h3-6,9-10,19,21-22,24H,7-8,11-12H2,1-2H3
• InChIKey: IRRXEZOPNBKQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240672
• PubChem CID: 3712152

CALCULATED PROPERTIES

• Acid pKa: 13.1270075
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.8020589
• LogD (pH = 7.4): 1.8022168
• Log P: 1.8022195
• Molar Refractivity: 116.6806 cm^3
• Polarizability: 41.95135 Å^3
• Polar Surface Area: 100.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds