Geometry & MOs

Info

ID:	181292
PubChem CID:	76728281
Reduced:	ClO3N4F6C27H29 (1)
Stoich.:	AB3C4D6E27F29 (1)
Weight, g/mol:	446.187339
ΔH_f, kcal/mol:	-430.27
Dipole, Da:	7.9
IP(EA), eV:	-8.96(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-chlorophenyl)-3-phenyl-5-(4-propan-2-ylphenyl)-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[4,3-d]pyrimidin-7-one

Drug info:

PubChemData

Smile

CC(C(F)(F)F)NC(=O)C1=CN=C(C=C1)N2C3CCC2CC(C3)NC(=O)C(C)(C)OC4=C(C=C(C=C4)Cl)C(F)(F)F

DOS

IR

Vibrations