(2R)-({[1-(7-Chloro-4-Quinolinyl)-5-(2,6-Dimethoxyphenyl)-1H-Pyrazol-3-Yl]Carbonyl}Amino)(Cyclohexyl)Acetic Acid

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Properties Simple | Detailed

Formula C29H29ClN4O5
IUPAC Name (2r)-2-cyclohexyl-2-[[3-[(e)-2-hydroxy-1-(1-hydroxyethyl)prop-1-enyl]-2-(3-methyl-4-pyridyl)-1h-pyrazol-2-ium-5-carbonyl]amino]acetate chloride
Molecular Mass 549.017 g·mol−1
Heat of Formation -485.6 ± 16.7 kJ·mol−1
Dipole Moment 4.62 ± 1.08 D
Volume 629.19 Å 3
Surface Area 508.0 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy -1.61 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-[[1-(7-chloro-4-quinolyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexyl-acetic acid
  • (2r)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]-2-cyclohexyl-ethanoic acid
  • (2r)-2-[[1-(7-chloroquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
  • (2r)-2-[[[1-(7-chloro-4-quinolyl)-5-(2,6-dimethoxyphenyl)-3-pyrazolyl]-oxomethyl]amino]-2-cyclohexylacetic acid
InChIKey PXNTUYAGLGTUKX-HHHXNRCGSA-N
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