Geometry & MOs

Info

ID:	404266
PubChem CID:	135065633
Reduced:	F3N4O4H19C31 (1)
Stoich.:	A3B4C4D19E31 (1)
Weight, g/mol:	582.15149
ΔH_f, kcal/mol:	-65.2
Dipole, Da:	5.26
IP(EA), eV:	-8.94(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[5-(4-cyanophenyl)-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]benzoate

Drug info:

PubChemData

Smile

C1COC2=C(O1)C=CC(=C2)C3=C(N(N=C3C4=CC=C(C=C4)C(F)(F)F)C5=CC=C(C=C5)[N+](=O)[O-])C6=CC=C(C=C6)C#N

DOS

IR

Vibrations