Geometry & MOs

Info

ID:	153648
PubChem CID:	56312932
Reduced:	F3N3O5C20H22 (1)
Stoich.:	A3B3C5D20E22 (1)
Weight, g/mol:	475.113724
ΔH_f, kcal/mol:	-253.44
Dipole, Da:	13.07
IP(EA), eV:	-8.9(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CCC(=O)NCCNC2=CC=C(C=C2)[N+](=O)[O-])OCC(F)(F)F

DOS

IR

Vibrations