Geometry & MOs

Info

ID:	54335
PubChem CID:	17044679
Reduced:	ClSO4N6H23C28 (1)
Stoich.:	ABC4D6E23F28 (1)
Weight, g/mol:	455.125689
ΔH_f, kcal/mol:	10.65
Dipole, Da:	6.97
IP(EA), eV:	-8.25(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4Z)-2-(4-fluorophenyl)-5-phenyl-4-[1-[2-(trifluoromethoxy)anilino]ethylidene]pyrazol-3-one

Drug info:

PubChemData

Smile

C/C(=C/1\C(=NN(C1=O)C2=CC=C(C=C2)OC)C3=CC=CC=C3)/NC4=CC=C(C=C4)S(=O)(=O)NC5=NN=C(C=C5)Cl

DOS

IR

Vibrations