Geometry & MOs

Info

ID:	177775
PubChem CID:	76229443
Reduced:	BrFSN2O3H16C17 (1)
Stoich.:	ABCD2E3F16G17 (1)
Weight, g/mol:	452.188212
ΔH_f, kcal/mol:	-97.17
Dipole, Da:	6.44
IP(EA), eV:	-9.33(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C1=CC=CC(=C1)NC(=O)C=CC2=C(C=CC(=C2)Br)F

DOS

IR

Vibrations