Geometry & MOs

Info

ID:	38466
PubChem CID:	8106991
Reduced:	ON2C12H14 (2)
Stoich.:	AB2C12D14 (2)
Weight, g/mol:	425.198894
ΔH_f, kcal/mol:	5.71
Dipole, Da:	4.93
IP(EA), eV:	-8.54(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C(=O)C2=CN(N=C2C3=CC(=CC=C3)OC)CC4=CC=CC=C4

DOS

IR

Vibrations