4-[4-(4-ethoxyphenoxy)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

• ChemBase ID: 183433
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: c1(c(c([nH]n1)C)Oc1ccc(cc1)OCC)c1c(cc(cc1)O)O
• Canonical SMILES: CCOc1ccc(cc1)Oc1c(C)[nH]nc1c1ccc(cc1O)O
• InChI: InChI=1S/C18H18N2O4/c1-3-23-13-5-7-14(8-6-13)24-18-11(2)19-20-17(18)15-9-4-12(21)10-16(15)22/h4-10,21-22H,3H2,1-2H3,(H,19,20)
• InChIKey: FTAMKKMCMPITAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239343
• PubChem CID: 16395706

CALCULATED PROPERTIES

• Acid pKa: 8.234003
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.6015315
• LogD (pH = 7.4): 3.5431347
• Log P: 3.60236
• Molar Refractivity: 91.0737 cm^3
• Polarizability: 35.744774 Å^3
• Polar Surface Area: 87.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds