(4R,6S)-6-{(E)-2-[5-(4-Fluorophenyl)-3-Isopropyl-1-(2-Pyrazinyl)-1H-Pyrazol-4-Yl]Vinyl}-4-Hydroxytetrahydro-2H-Pyran-2-One

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Properties Simple | Detailed

Formula C23H23FN4O3
IUPAC Name (4r,6s)-6-[(e)-2-[5-(4-fluorophenyl)-3-isopropyl-1-pyrazin-2-yl-pyrazol-4-yl]vinyl]-4-hydroxy-tetrahydropyran-2-one
Molecular Mass 422.452 g·mol−1
Heat of Formation -269.8 ± 16.7 kJ·mol−1
Dipole Moment 3.38 ± 1.08 D
Volume 507.13 Å 3
Surface Area 413.6 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy -1.28 ± eV
Point Group Symmetry C1
Synonyms
  • (+)(-)-phemeppep
  • (4r,6s)-6-[(e)-2-[5-(4-fluorophenyl)-3-isopropyl-1-(2-pyrazinyl)-4-pyrazolyl]vinyl]-4-hydroxy-2-tetrahydropyranone
  • (4r,6s)-6-[(e)-2-[5-(4-fluorophenyl)-3-isopropyl-1-pyrazin-2-yl-pyrazol-4-yl]vinyl]-4-hydroxy-tetrahydropyran-2-one
  • (4r,6s)-6-[(e)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-yl-pyrazol-4-yl]ethenyl]-4-hydroxy-oxan-2-one
  • (4r,6s)-6-[(e)-2-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyrazin-2-ylpyrazol-4-yl]ethenyl]-4-hydroxyoxan-2-one
  • 2h-pyran-2-one, 6-(2-(5-(4-fluorophenyl)-3-(1-methylethyl)-1-pyrazinyl-1h-pyrazol-4-yl)ethenyl)tetrahydro-4-hydroxy-, (4r-(4alpha,6beta(e)))-
  • 6-(2-(5-(p-fluorophenyl)-3-(1-methylethyl)-1-(2-pyrazinyl)-1h-pyrazol-4-yl)ethenyl)tetrahydro-4-hydroxy-2h-pyran-2-one
CAS Number(s)
  • 141117-03-5
InChIKey DGFDLCBGMWSZNF-HNGSOEQISA-N
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