Geometry & MOs

Info

ID:	71319
PubChem CID:	48414619
Reduced:	ClN2O2C18H21 (1)
Stoich.:	AB2C2D18E21 (1)
Weight, g/mol:	364.189926
ΔH_f, kcal/mol:	-22.39
Dipole, Da:	3.0
IP(EA), eV:	-8.92(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethane-1,2-dione

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2CC3=C(C=CC(=C3)Cl)OC2

DOS

IR

Vibrations