2-Isonicotinoyl-5-Methyl-4-[(4-Oxo-2,5-Cyclohexadien-1-Ylidene)Methyl]-1,2-Dihydro-3H-Pyrazol-3-One

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Properties Simple | Detailed

Formula C17H13N3O3
IUPAC Name 5-methyl-4-[(4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-(pyridine-4-carbonyl)-1h-pyrazol-3-one
Molecular Mass 307.303 g·mol−1
Heat of Formation 24.2 ± 16.7 kJ·mol−1
Dipole Moment 7.58 ± 1.08 D
Volume 357.14 Å 3
Surface Area 318.07 Å 2
HOMO Energy -9.54 ± 0.55 eV
LUMO Energy -1.44 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(4-keto-1-cyclohexa-2,5-dienylidene)methyl]-5-methyl-2-(pyridine-4-carbonyl)-1h-pyrazol-3-one
  • 5-methyl-4-[(4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-(pyridine-4-carbonyl)-1h-pyrazol-3-one
  • 5-methyl-4-[(4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-[oxo-(4-pyridyl)methyl]-1h-pyrazol-3-one
  • 5-methyl-4-[(4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-pyridin-4-ylcarbonyl-1h-pyrazol-3-one
  • n(1)-isonicotinoyl-3-methyl-4-(4-hydroxybenzilidene)-2-pyrazolin-5-one
CAS Number(s)
  • 103847-83-2
InChIKey CNDMQQHLPNOISH-UHFFFAOYSA-N
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