ethyl 5-[3-(2-hydroxy-4-methoxy-5-propylphenyl)-1H-pyrazol-4-yl]furan-2-carboxylate

• ChemBase ID: 181732
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: c1(c(c2c(cc(c(c2)CCC)OC)O)n[nH]c1)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c[nH]nc1c1cc(CCC)c(cc1O)OC
• InChI: InChI=1S/C20H22N2O5/c1-4-6-12-9-13(15(23)10-18(12)25-3)19-14(11-21-22-19)16-7-8-17(27-16)20(24)26-5-2/h7-11,23H,4-6H2,1-3H3,(H,21,22)
• InChIKey: RLLTWFLFAQIDIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[3-(2-hydroxy-4-methoxy-5-propylphenyl)-1H-pyrazol-4-yl]furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-[3-(2-hydroxy-4-methoxy-5-propylphenyl)-1H-pyrazol-4-yl]furan-2-carboxylate

Database IDs

• PubChem SID: 164237642
• PubChem CID: 16395268

CALCULATED PROPERTIES

• Acid pKa: 8.788279
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.239333
• LogD (pH = 7.4): 4.2222977
• Log P: 4.239586
• Molar Refractivity: 101.3754 cm^3
• Polarizability: 40.752625 Å^3
• Polar Surface Area: 97.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds