Geometry & MOs

Info

ID:	71657
PubChem CID:	48415165
Reduced:	ClON4C20H23 (1)
Stoich.:	ABC4D20E23 (1)
Weight, g/mol:	356.140389
ΔH_f, kcal/mol:	65.45
Dipole, Da:	4.25
IP(EA), eV:	-8.77(-0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methanone

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C(=O)N2CCN(CC2)CCC#C)Cl)CC3=CC=CC=C3

DOS

IR

Vibrations