Geometry & MOs

Info

ID:	190429
PubChem CID:	78003272
Reduced:	O3N4C45H62 (1)
Stoich.:	A3B4C45D62 (1)
Weight, g/mol:	361.140197
ΔH_f, kcal/mol:	-21.86
Dipole, Da:	7.49
IP(EA), eV:	-6.8(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,3-diphenyl-6-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-b]pyridin-4-one

Drug info:

PubChemData

Smile

CC1(CCC2(CCC3(C(=C(CC4C3(CCC5C4(CC6C(C5(C)C)NNC6N)C)C)C7=CC(=CC=C7)C(=O)N)C2C1)C)C(=O)OCC8=CC=CC=C8)C

DOS

IR

Vibrations