Geometry & MOs

Info

ID:	77597
PubChem CID:	49658343
Reduced:	SN4O4C18H30 (1)
Stoich.:	AB4C4D18E30 (1)
Weight, g/mol:	426.112854
ΔH_f, kcal/mol:	-152.23
Dipole, Da:	6.78
IP(EA), eV:	-8.32(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CCC1=C(C(=NN1)S(=O)(=O)N2CCN(CC2)C3CCCCC3)C(=O)OCC

DOS

IR

Vibrations