Geometry & MOs

Info

ID:	71252
PubChem CID:	48414523
Reduced:	O3N4C19H22 (1)
Stoich.:	A3B4C19D22 (1)
Weight, g/mol:	288.195011
ΔH_f, kcal/mol:	18.17
Dipole, Da:	6.0
IP(EA), eV:	-8.79(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone

Drug info:

PubChemData

Smile

CC1=NC(=NO1)COC2=CC=C(C=C2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations