ethyl 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1H-pyrazol-4-yl]furan-2-carboxylate

• ChemBase ID: 184505
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: c1(c(n[nH]c1C)c1c(cc(c(c1)CC)O)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)[nH]nc1c1cc(CC)c(cc1O)O
• InChI: InChI=1S/C19H20N2O5/c1-4-11-8-12(14(23)9-13(11)22)18-17(10(3)20-21-18)15-6-7-16(26-15)19(24)25-5-2/h6-9,22-23H,4-5H2,1-3H3,(H,20,21)
• InChIKey: UGRLNGSDESKVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1H-pyrazol-4-yl]furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[3-(5-ethyl-2,4-dihydroxyphenyl)-5-methyl-1H-pyrazol-4-yl]furan-2-carboxylate

Database IDs

• PubChem SID: 164240415
• PubChem CID: 42648532

CALCULATED PROPERTIES

• Acid pKa: 8.734825
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8483362
• LogD (pH = 7.4): 3.8291366
• Log P: 3.8486843
• Molar Refractivity: 97.4418 cm^3
• Polarizability: 38.758568 Å^3
• Polar Surface Area: 108.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds