4-({3-Cyclopropyl-5-Methyl-1-[(Methylsulfonyl)Methyl]-1H-Pyrazol-4-Yl}Oxy)-2,6-Dimethylbenzonitrile

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Properties Simple | Detailed

Formula C18H21N3O3S
IUPAC Name 4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethyl-benzonitrile
Molecular Mass 359.443 g·mol−1
Heat of Formation -89.6 ± 16.7 kJ·mol−1
Dipole Moment 9.29 ± 1.08 D
Volume 432.97 Å 3
Surface Area 363.53 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -0.29 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[3-cyclopropyl-1-(mesylmethyl)-5-methyl-pyrazol-4-yl]oxy-2,6-dimethyl-benzonitrile
  • 4-[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)pyrazol-4-yl]oxy-2,6-dimethylbenzonitrile
  • 4-[[3-cyclopropyl-5-methyl-1-(methylsulfonylmethyl)-4-pyrazolyl]oxy]-2,6-dimethylbenzonitrile
InChIKey QSFGZNVRVZHUGV-UHFFFAOYSA-N
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