1-{4-[5-(4-Chlorophenyl)-4-(4-Pyrimidinyl)-1H-Pyrazol-3-Yl]-1-Piperidinyl}-2-Hydroxyethanone

Molecule SVG Image

Properties Simple | Detailed

Formula C20H21ClN5O2
IUPAC Name 1-[4-[5-(4-chlorophenyl)-4-(5h-pyrimidine-1,3-diium-5-id-4-yl)pyrazol-2-ium-3-ylium-3-yl]-1-piperidyl]-2-hydroxy-ethanone
Molecular Mass 398.866 g·mol−1
Heat of Formation -2.2 ± 16.7 kJ·mol−1
Dipole Moment 1.95 ± 1.08 D
Volume 453.95 Å 3
Surface Area 386.64 Å 2
HOMO Energy -9.60 ± 0.55 eV
LUMO Energy -0.93 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[4-[5-(4-chlorophenyl)-4-(4-pyrimidinyl)-2h-pyrazol-3-yl]-1-piperidinyl]-2-hydroxyethanone
  • 1-[4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-2h-pyrazol-3-yl]-1-piperidyl]-2-hydroxy-ethanone
  • 1-[4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-2h-pyrazol-3-yl]piperidin-1-yl]-2-hydroxy-ethanone
  • 1-[4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-2h-pyrazol-3-yl]piperidin-1-yl]-2-hydroxyethanone
InChIKey CATQHDWESBRRQA-UHFFFAOYSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C N O Cl