Geometry & MOs

Info

ID:	166797
PubChem CID:	74734928
Reduced:	OF3N3C22H23 (1)
Stoich.:	AB3C3D22E23 (1)
Weight, g/mol:	401.171497
ΔH_f, kcal/mol:	-85.84
Dipole, Da:	4.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.893908
Charge, e:	0

Chem-info

IUPAC name:

4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(furan-2-ylmethyl)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)[NH2+]CC4=CC=CO4

DOS

IR

Vibrations