2-[4-(4-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol

• ChemBase ID: 181490
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1(c(c([nH]n1)C)Oc1ccc(cc1)OCC)c1c(cc(cc1)OC)O
• Canonical SMILES: CCOc1ccc(cc1)Oc1c(C)[nH]nc1c1ccc(cc1O)OC
• InChI: InChI=1S/C19H20N2O4/c1-4-24-13-5-7-14(8-6-13)25-19-12(2)20-21-18(19)16-10-9-15(23-3)11-17(16)22/h5-11,22H,4H2,1-3H3,(H,20,21)
• InChIKey: RMPWZRITMISCQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol
• IUPAC Traditional name: 2-[4-(4-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]-5-methoxyphenol

Database IDs

• PubChem SID: 164237400
• PubChem CID: 16395213

CALCULATED PROPERTIES

• Acid pKa: 8.263965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7474787
• LogD (pH = 7.4): 3.6930165
• Log P: 3.748254
• Molar Refractivity: 95.556 cm^3
• Polarizability: 37.65958 Å^3
• Polar Surface Area: 76.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds