Geometry & MOs

Info

ID:	77598
PubChem CID:	49658349
Reduced:	ClSN4O4C18H23 (1)
Stoich.:	ABC4D4E18F23 (1)
Weight, g/mol:	440.128504
ΔH_f, kcal/mol:	-119.29
Dipole, Da:	6.05
IP(EA), eV:	-8.31(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-5-ethyl-1H-pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations