Geometry & MOs

Info

ID:	154069
PubChem CID:	56313456
Reduced:	S2N3O3C24H27 (1)
Stoich.:	A2B3C3D24E27 (1)
Weight, g/mol:	491.175594
ΔH_f, kcal/mol:	-48.67
Dipole, Da:	4.88
IP(EA), eV:	-8.62(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NS(=O)(=O)C2=C(SC=C2)C(=O)N3CCN(CC3)CC4=CC=CC(=C4)C

DOS

IR

Vibrations