Geometry & MOs

Info

ID:	245320
PubChem CID:	99443292
Reduced:	BrClO2N3H19C20 (1)
Stoich.:	ABC2D3E19F20 (1)
Weight, g/mol:	394.055419
ΔH_f, kcal/mol:	-11.32
Dipole, Da:	2.93
IP(EA), eV:	-8.96(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-chloro-6-fluorophenyl)methylsulfonyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

Drug info:

PubChemData

Smile

CC1=C(C=NN1C2=CC(=CC=C2)Cl)C(=O)N[C@H](C)C3=CC(=C(C=C3)OC)Br

DOS

IR

Vibrations