Geometry & MOs

Info

ID:	134139
PubChem CID:	51651020
Reduced:	O2N3H17C19 (1)
Stoich.:	A2B3C17D19 (1)
Weight, g/mol:	446.2556
ΔH_f, kcal/mol:	-28.99
Dipole, Da:	5.83
IP(EA), eV:	-8.93(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[4-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]piperazin-4-ium-1-yl]-N-prop-2-enylacetamide

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)NC(=O)[C@H]2CC3=NC4=CC=CC=C4C(=O)N3C

DOS

IR

Vibrations