Geometry & MOs

Info

ID:	121017
PubChem CID:	50753464
Reduced:	SN3O4C19H23 (1)
Stoich.:	AB3C4D19E23 (1)
Weight, g/mol:	430.167477
ΔH_f, kcal/mol:	-110.5
Dipole, Da:	7.88
IP(EA), eV:	-9.3(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[1-(1,1-dioxothiolan-3-yl)-5-(4-methylphenyl)pyrazole-3-carbonyl]piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=CC(=NN2C3CCS(=O)(=O)C3)C(=O)N4CCOCC4

DOS

IR

Vibrations