4-(4-Fluorophenyl)-1-Methyl-5-(2-{[(1S)-1-Phenylethyl]Amino}-4-Pyrimidinyl)-2-(4-Piperidinyl)-1,2-Dihydro-3H-Pyrazol-3-One

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Properties Simple | Detailed

Formula C27H29FN6O
IUPAC Name 4-(4-fluorophenyl)-1-methyl-5-[2-[[(1s)-1-phenylethyl]amino]pyrimidin-4-yl]-2-(4-piperidyl)pyrazole-1,2-diium-3-one
Molecular Mass 472.557 g·mol−1
Heat of Formation 146.7 ± 16.7 kJ·mol−1
Dipole Moment 5.58 ± 1.08 D
Volume 565.22 Å 3
Surface Area 476.98 Å 2
HOMO Energy -8.54 ± 0.55 eV
LUMO Energy 2.03 ± eV
Point Group Symmetry C1
Synonyms
  • 4-(4-fluorophenyl)-1-methyl-5-(2-{[(1s)-1-phenylethyl]amino}pyrimidin-4-yl)-2-piperidin-4-yl-1,2-dihydro-3h-pyrazol-3-one
  • 4-(4-fluorophenyl)-1-methyl-5-[2-[[(1s)-1-phenylethyl]amino]-4-pyrimidinyl]-2-(4-piperidinyl)-3-pyrazolone
  • 4-(4-fluorophenyl)-1-methyl-5-[2-[[(1s)-1-phenylethyl]amino]pyrimidin-4-yl]-2-(4-piperidyl)pyrazol-3-one
  • 4-(4-fluorophenyl)-1-methyl-5-[2-[[(1s)-1-phenylethyl]amino]pyrimidin-4-yl]-2-piperidin-4-yl-pyrazol-3-one
  • 4-(4-fluorophenyl)-1-methyl-5-[2-[[(1s)-1-phenylethyl]amino]pyrimidin-4-yl]-2-piperidin-4-ylpyrazol-3-one
  • li9
InChIKey OYTOWRNFVUUVHK-SFHVURJKSA-N
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