Geometry & MOs

Info

ID:	77595
PubChem CID:	49658325
Reduced:	SN3O4C18H21 (1)
Stoich.:	AB3C4D18E21 (1)
Weight, g/mol:	396.126755
ΔH_f, kcal/mol:	-91.99
Dipole, Da:	6.73
IP(EA), eV:	-9.2(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=C(C(=NN1)S(=O)(=O)N2CCC(=CC2)C3=CC=CC=C3)C(=O)OC

DOS

IR

Vibrations