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

• ChemBase ID: 181480
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c1(c(c2cc3c(OCCO3)cc2)c([nH]n1)C)c1c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)c1n[nH]c(c1c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H16N2O4/c1-10-17(11-2-5-15-16(8-11)24-7-6-23-15)18(20-19-10)13-4-3-12(21)9-14(13)22/h2-5,8-9,21-22H,6-7H2,1H3,(H,19,20)
• InChIKey: SQSSUJCNDQSVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237390
• PubChem CID: 16395209

CALCULATED PROPERTIES

• Acid pKa: 8.415272
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0626132
• LogD (pH = 7.4): 3.023425
• Log P: 3.0632942
• Molar Refractivity: 89.7147 cm^3
• Polarizability: 36.317425 Å^3
• Polar Surface Area: 87.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds