Geometry & MOs

Info

ID:	139621
PubChem CID:	52572181
Reduced:	FON4C24H30 (1)
Stoich.:	ABC4D24E30 (1)
Weight, g/mol:	408.23254
ΔH_f, kcal/mol:	0.23
Dipole, Da:	4.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.988398
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[benzyl(methyl)amino]propyl]-1-(4-fluorophenyl)-5-propan-2-ylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC(C)C1=C(C=NN1C2=CC=C(C=C2)F)C(=O)NCCC[NH+](C)CC3=CC=CC=C3

DOS

IR

Vibrations