Geometry & MOs

Info

ID:	62753
PubChem CID:	26736627
Reduced:	ON4C26H31 (1)
Stoich.:	AB4C26D31 (1)
Weight, g/mol:	414.241962
ΔH_f, kcal/mol:	66.0
Dipole, Da:	3.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.149924
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-(1-benzylpiperidin-4-yl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C2=CC=CC=C2)C)/C=C/C(=O)NC3CC[NH+](CC3)CC4=CC=CC=C4

DOS

IR

Vibrations