Geometry & MOs

Info

ID:	64362
PubChem CID:	29199323
Reduced:	FSO2N4C22H28 (1)
Stoich.:	ABC2D4E22F28 (1)
Weight, g/mol:	343.088768
ΔH_f, kcal/mol:	-40.91
Dipole, Da:	5.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752174
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-1-(4-fluorophenyl)-N,3-dimethyl-N-phenylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)F)S(=O)(=O)NC[C@@H](C2=CNC3=CC=CC=C32)N4CC[NH+](CC4)C

DOS

IR

Vibrations