Geometry & MOs

Info

ID:	71470
PubChem CID:	48414926
Reduced:	BrON4C19H21 (1)
Stoich.:	ABC4D19E21 (1)
Weight, g/mol:	408.152158
ΔH_f, kcal/mol:	76.73
Dipole, Da:	4.36
IP(EA), eV:	-8.85(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C=NN1C2=CC=C(C=C2)Br)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations