Geometry & MOs

Info

ID:	132548
PubChem CID:	51377668
Reduced:	FSO3N4H23C27 (1)
Stoich.:	ABC3D4E23F27 (1)
Weight, g/mol:	371.99593
ΔH_f, kcal/mol:	12.06
Dipole, Da:	0.77
IP(EA), eV:	-8.69(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-(4-bromophenyl)-5-methyl-2-(trifluoromethyl)-1,4-dihydropyrazolo[1,5-a]pyrimidin-8-ium-7-one

Drug info:

PubChemData

Smile

CC1=CC(=C(S1)C)C2=NN=C3[C@H]2[C@H](C(=C(O3)N)C#N)C4=CC(=C(C=C4)OCC5=CC=C(C=C5)F)OC

DOS

IR

Vibrations