Geometry & MOs

Info

ID:	174665
PubChem CID:	75803467
Reduced:	FO3N4H20C23 (1)
Stoich.:	AB3C4D20E23 (1)
Weight, g/mol:	335.138225
ΔH_f, kcal/mol:	-44.06
Dipole, Da:	3.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.096077
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[(1-methylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methylidene]-1H-pyrazol-5-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=O)NC2=CC=CC=C2F)OCC3=CC(=O)[NH+]4C=CC=CC4=N3

DOS

IR

Vibrations