Geometry & MOs

Info

ID:	40774
PubChem CID:	8144678
Reduced:	S2O3N4C19H28 (1)
Stoich.:	A2B3C4D19E28 (1)
Weight, g/mol:	403.072369
ΔH_f, kcal/mol:	-89.65
Dipole, Da:	3.3
IP(EA), eV:	-8.52(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4Z)-4-[(2-chlorophenyl)methylidene]-2-(4-nitrophenyl)-5-phenylpyrazol-3-one

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)S(=O)(=O)N3CCCCC3)N(C1=S)CN4CCOCC4

DOS

IR

Vibrations