Geometry & MOs

Info

ID:	121020
PubChem CID:	50753467
Reduced:	N3O4H17C18 (1)
Stoich.:	A3B4C17D18 (1)
Weight, g/mol:	496.178041
ΔH_f, kcal/mol:	-45.46
Dipole, Da:	5.27
IP(EA), eV:	-8.4(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[5-(3,4-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazole-3-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

Drug info:

PubChemData

Smile

CC1=NC(=NO1)C2=CC=CC=C2OCC(=O)NC3=CC=CC=C3OC

DOS

IR

Vibrations