Geometry & MOs

Info

ID:	139597
PubChem CID:	52567704
Reduced:	BrNSO4C19H22 (1)
Stoich.:	ABCD4E19F22 (1)
Weight, g/mol:	473.128838
ΔH_f, kcal/mol:	-120.38
Dipole, Da:	5.38
IP(EA), eV:	-8.52(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)S(=O)(=O)N2CCC[C@H]2C3=C(C=C(C=C3)OC)OC)Br

DOS

IR

Vibrations