methyl 3-(3,4-dihydroxy-5-methoxyphenyl)-3-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)propanoate

• ChemBase ID: 228168
• Molecular Formular: C15H18N2O6
• Molecular Mass: 322.31322
• Monoisotopic Mass: 322.11648631
• SMILES: c1(C(c2cc(c(c(c2)OC)O)O)CC(=O)OC)c(=O)[nH][nH]c1C
• Canonical SMILES: COC(=O)CC(c1c(C)[nH][nH]c1=O)c1cc(O)c(c(c1)OC)O
• InChI: InChI=1S/C15H18N2O6/c1-7-13(15(21)17-16-7)9(6-12(19)23-3)8-4-10(18)14(20)11(5-8)22-2/h4-5,9,18,20H,6H2,1-3H3,(H2,16,17,21)
• InChIKey: XZFVWRHHYJIQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,4-dihydroxy-5-methoxyphenyl)-3-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)propanoate
• IUPAC Traditional name: methyl 3-(3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

Database IDs

• PubChem SID: 164284078
• PubChem CID: 71755284

CALCULATED PROPERTIES

• Acid pKa: 7.910132
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.16001692
• LogD (pH = 7.4): 0.051633112
• Log P: 0.16160451
• Molar Refractivity: 92.5229 cm^3
• Polarizability: 31.050549 Å^3
• Polar Surface Area: 117.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds