(3S)-6-[5-{[(2,3-Dichlorophenyl)Carbamoyl]Amino}-3-(2-Methyl-2-Propanyl)-1H-Pyrazol-1-Yl]-1,2,3,4-Tetrahydro-3-Isoquinolinecarboxylic Acid

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Properties Simple | Detailed

Formula C24H25Cl2N5O3
IUPAC Name (3s)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-ium-3-ylium-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Molecular Mass 502.393 g·mol−1
Heat of Formation -262.3 ± 16.7 kJ·mol−1
Dipole Moment 3.20 ± 1.08 D
Volume 560.65 Å 3
Surface Area 487.2 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy -1.07 ± eV
Point Group Symmetry C1
Synonyms
  • (3s)-6-[3-tert-butyl-5-[(2,3-dichlorophenyl)carbamoylamino]pyrazol-1-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
  • (3s)-6-[3-tert-butyl-5-[[[(2,3-dichlorophenyl)amino]-oxomethyl]amino]-1-pyrazolyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
InChIKey CMUVVEBHULJOFP-SFHVURJKSA-N
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Elements H C Cl O N