Geometry & MOs

Info

ID:	76613
PubChem CID:	48425147
Reduced:	SF3N3O3C17H26 (1)
Stoich.:	AB3C3D3E17F26 (1)
Weight, g/mol:	399.18821
ΔH_f, kcal/mol:	-253.28
Dipole, Da:	4.42
IP(EA), eV:	-9.12(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)CSCC(=O)N2CCN(CC2)CCCOCC(F)(F)F

DOS

IR

Vibrations