Geometry & MOs

Info

ID:	43591
PubChem CID:	10321506
Reduced:	ClFNSO2H17C25 (1)
Stoich.:	ABCDE2F17G25 (1)
Weight, g/mol:	450.13036
ΔH_f, kcal/mol:	24.53
Dipole, Da:	3.26
IP(EA), eV:	-8.65(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanimine

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)C#CCC3=CC=CC=C3)C(=O)/C(=C/C4=CC(=C(C=C4)F)Cl)/S1=O

DOS

IR

Vibrations