4-[3-(4,5-Dihydro-1,2-Oxazol-3-Yl)-2-Methyl-4-(Methylsulfonyl)Benzoyl]-2-Methyl-1,2-Dihydro-3H-Pyrazol-3-One

Molecule SVG Image

Properties Simple | Detailed

Formula C16H17N3O5S
IUPAC Name 4-[3-(4,5-dihydroisoxazol-3-yl)-2-methyl-4-methylsulfonyl-benzoyl]-2-methyl-1h-pyrazol-3-one
Molecular Mass 363.388 g·mol−1
Heat of Formation -390.3 ± 16.7 kJ·mol−1
Dipole Moment 6.00 ± 1.08 D
Volume 399.64 Å 3
Surface Area 336.76 Å 2
HOMO Energy -9.56 ± 0.55 eV
LUMO Energy 1.98 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonyl-phenyl]carbonyl-2-methyl-1h-pyrazol-3-one
  • 4-[3-(4,5-dihydroisoxazol-3-yl)-2-methyl-4-methylsulfonyl-benzoyl]-2-methyl-1h-pyrazol-3-one
  • 4-[3-(4,5-dihydroisoxazol-3-yl)-4-mesyl-2-methyl-benzoyl]-2-methyl-1h-pyrazol-3-one
  • 4-[[3-(4,5-dihydroisoxazol-3-yl)-2-methyl-4-methylsulfonylphenyl]-oxomethyl]-2-methyl-1h-pyrazol-3-one
InChIKey BPPVUXSMLBXYGG-UHFFFAOYSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N