Geometry & MOs

Info

ID:	77596
PubChem CID:	49658332
Reduced:	FSN4O4C17H21 (1)
Stoich.:	ABC4D4E17F21 (1)
Weight, g/mol:	398.198777
ΔH_f, kcal/mol:	-143.87
Dipole, Da:	4.92
IP(EA), eV:	-8.88(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-(4-cyclohexylpiperazin-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=C3F)C(=O)OC

DOS

IR

Vibrations