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

• ChemBase ID: 5236
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: c1c2OCCOc2ccc1c1c(C)n[nH]c1c1cc(CC)c(O)cc1O
• Canonical SMILES: CCc1cc(c(cc1O)O)c1[nH]nc(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H20N2O4/c1-3-12-8-14(16(24)10-15(12)23)20-19(11(2)21-22-20)13-4-5-17-18(9-13)26-7-6-25-17/h4-5,8-10,23-24H,3,6-7H2,1-2H3,(H,21,22)
• InChIKey: OWPMENVYXDJDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-pyrazol-5-yl]-6-ethylbenzene-1,3-diol
• IUPAC Traditional name: 4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2H-pyrazol-3-yl]-6-ethylbenzene-1,3-diol
• Synonyms: 4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL

Database IDs

• PubChem SID: 99444065; 160968665
• PubChem CID: 5327091

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.214944
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4866512
• LogD (pH = 7.4): 3.4806733
• Log P: 3.4872437
• Molar Refractivity: 99.0482 cm^3
• Polarizability: 39.918007 Å^3
• Polar Surface Area: 87.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.61
• LOG S: -3.53
• Solubility (Water): 1.04e-01 g/l

DETAILS

DrugBank - DB07594

Drug information: experimental