2-{3-[3,5-Bis(2-Methyl-2-Propanyl)-4-Oxo-2,5-Cyclohexadien-1-Ylidene]-2,3-Dihydro-1H-Pyrazolo[3,4-B]Pyridin-1-Yl}Ethyl Acetate

Molecule SVG Image

Properties Simple | Detailed

Formula C24H31N3O3
IUPAC Name 2-[(1r)-3-(3,5-ditert-butyl-4-oxo-cyclohexa-2,5-dien-1-ylidene)-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridine-3a,4,5,6,7,7a-hexaid-1-yl]ethyl acetate
Molecular Mass 409.521 g·mol−1
Heat of Formation -292.9 ± 16.7 kJ·mol−1
Dipole Moment 2.35 ± 1.08 D
Volume 519.53 Å 3
Surface Area 412.16 Å 2
HOMO Energy -8.30 ± 0.55 eV
LUMO Energy -1.48 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(acetoxyethyl)-3-(3,5-di-tertiary-butyl-4-hydroxyphenyl)-1h-pyrazolo(3,4-b)pyridine
  • 1h-pyrazolo(3,4-b)pyridine-1-ethanol, 3-(3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)-, alpha-acetate
  • 2-(3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1h-pyrazolo(3,4-b)pyridin-1-yl)ethyl acetate
  • 2-[3-(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)-2h-pyrazolo[5,4-b]pyridin-1-yl]ethyl acetate
  • 2-[3-(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)-2h-pyrazolo[5,4-b]pyridin-1-yl]ethyl ethanoate
  • acetic acid 2-[3-(3,5-ditert-butyl-4-keto-1-cyclohexa-2,5-dienylidene)-2h-pyrazolo[5,4-b]pyridin-1-yl]ethyl ester
  • acetic acid 2-[3-(3,5-ditert-butyl-4-oxo-1-cyclohexa-2,5-dienylidene)-2h-pyrazolo[5,4-b]pyridin-1-yl]ethyl ester
CAS Number(s)
  • 114319-11-8
InChIKey XSJLVVSEXQXWNC-UHFFFAOYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N