Geometry & MOs

Info

ID:	166795
PubChem CID:	74734926
Reduced:	F3N3C17H19 (1)
Stoich.:	A3B3C17D19 (1)
Weight, g/mol:	321.145282
ΔH_f, kcal/mol:	-84.85
Dipole, Da:	3.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.904596
Charge, e:	0

Chem-info

IUPAC name:

4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-amine

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C2=CC=C(C=C2)C(F)(F)F)C)C3CC(C=C3)[NH3+]

DOS

IR

Vibrations