ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propanoate

• ChemBase ID: 225621
• Molecular Formular: C15H18N2O6
• Molecular Mass: 322.31322
• Monoisotopic Mass: 322.11648631
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cn(nc1)C)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1cnn(c1)C
• InChI: InChI=1S/C15H18N2O6/c1-3-22-13(20)5-11(9-6-16-17(2)7-9)15-14(21)12(19)4-10(8-18)23-15/h4,6-7,11,18,21H,3,5,8H2,1-2H3
• InChIKey: HJGKCHPONZSXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propanoate
• IUPAC Traditional name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(1-methylpyrazol-4-yl)propanoate

Database IDs

• PubChem SID: 164281531
• PubChem CID: 71753402

CALCULATED PROPERTIES

• Acid pKa: 8.973452
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.22245474
• LogD (pH = 7.4): -0.23366338
• Log P: -0.22222118
• Molar Refractivity: 94.8629 cm^3
• Polarizability: 30.846796 Å^3
• Polar Surface Area: 110.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds