Geometry & MOs

Info

ID:	175142
PubChem CID:	75860331
Reduced:	FO2N4C27H30 (1)
Stoich.:	AB2C4D27E30 (1)
Weight, g/mol:	395.205871
ΔH_f, kcal/mol:	-34.95
Dipole, Da:	5.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752174
Charge, e:	1

Chem-info

IUPAC name:

1-benzyl-3,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-1-ium-3-yl]methyl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC(C1=C(C=CC(=C1)F)N2CC[NH+](CC2)C)NC(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4

DOS

IR

Vibrations