6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one

• ChemBase ID: 5247
• Molecular Formular: C20H15Cl3N4O3
• Molecular Mass: 465.7171
• Monoisotopic Mass: 464.0209734
• SMILES: [nH]1c(nc2c(c1=O)c(nn2c1c(cc(cc1Cl)Cl)Cl)CC)Cc1cc(c(cc1)O)O
• Canonical SMILES: CCc1nn(c2c1c(=O)[nH]c(n2)Cc1ccc(c(c1)O)O)c1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C20H15Cl3N4O3/c1-2-13-17-19(27(26-13)18-11(22)7-10(21)8-12(18)23)24-16(25-20(17)30)6-9-3-4-14(28)15(29)5-9/h3-5,7-8,28-29H,2,6H2,1H3,(H,24,25,30)
• InChIKey: OPRAIFVPXXVXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-[(3,4-dihydroxyphenyl)methyl]-3-ethyl-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
• Synonyms: 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE

Database IDs

• PubChem SID: 160968676; 99444077
• PubChem CID: 5327057

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.872893
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.8196282
• LogD (pH = 7.4): 4.8063483
• Log P: 4.8197994
• Molar Refractivity: 117.3214 cm^3
• Polarizability: 44.079964 Å^3
• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.31
• LOG S: -4.43
• Solubility (Water): 1.73e-02 g/l

DETAILS

DrugBank - DB07606

Drug information: experimental