Geometry & MOs

Info

ID:	43239
PubChem CID:	10320043
Reduced:	SF3O5N6C13H13 (1)
Stoich.:	AB3C5D6E13F13 (1)
Weight, g/mol:	422.149124
ΔH_f, kcal/mol:	-271.69
Dipole, Da:	1.33
IP(EA), eV:	-9.41(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[3-ethyl-1-methyl-5-(5-phenylpyrimidin-2-yl)oxypyrazol-4-yl]oxybenzene-1,3-dicarbonitrile

Drug info:

PubChemData

Smile

C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CNS(=O)(=O)C(F)(F)F)O)O)N)C#N

DOS

IR

Vibrations