3-ethyl-5-methoxy-2-[4-(4-methoxyphenyl)-1H-pyrazol-3-yl]phenol

• ChemBase ID: 209273
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: c1(c(c[nH]n1)c1ccc(cc1)OC)c1c(cc(cc1CC)OC)O
• Canonical SMILES: COc1ccc(cc1)c1c[nH]nc1c1c(O)cc(cc1CC)OC
• InChI: InChI=1S/C19H20N2O3/c1-4-12-9-15(24-3)10-17(22)18(12)19-16(11-20-21-19)13-5-7-14(23-2)8-6-13/h5-11,22H,4H2,1-3H3,(H,20,21)
• InChIKey: FBYHCTXYLTUNGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-5-methoxy-2-[4-(4-methoxyphenyl)-1H-pyrazol-3-yl]phenol
• IUPAC Traditional name: 3-ethyl-5-methoxy-2-[4-(4-methoxyphenyl)-1H-pyrazol-3-yl]phenol

Database IDs

• PubChem SID: 164265183
• PubChem CID: 5578403

CALCULATED PROPERTIES

• Acid pKa: 8.556106
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.296379
• LogD (pH = 7.4): 4.2677217
• Log P: 4.296813
• Molar Refractivity: 94.1953 cm^3
• Polarizability: 38.326283 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds