Geometry & MOs

Info

ID:	245551
PubChem CID:	99453849
Reduced:	SF3O3N4H21C22 (1)
Stoich.:	AB3C3D4E21F22 (1)
Weight, g/mol:	412.118298
ΔH_f, kcal/mol:	-172.17
Dipole, Da:	2.53
IP(EA), eV:	-8.98(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-5-nitrobenzoate

Drug info:

PubChemData

Smile

CC1=NN(C(=C1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC(=C(C=C3)F)F)C4=CC=CC=C4F

DOS

IR

Vibrations