Geometry & MOs

Info

ID:	77599
PubChem CID:	49658351
Reduced:	ClSN4O4C19H25 (1)
Stoich.:	ABC4D4E19F25 (1)
Weight, g/mol:	406.167477
ΔH_f, kcal/mol:	-123.26
Dipole, Da:	5.99
IP(EA), eV:	-8.64(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=C(C(=NN1)S(=O)(=O)N2CCN(CC2)C3=C(C=CC(=C3)Cl)C)C(=O)OCC

DOS

IR

Vibrations