Geometry & MOs

Info

ID:	71348
PubChem CID:	48414665
Reduced:	OSN4C18H20 (1)
Stoich.:	ABC4D18E20 (1)
Weight, g/mol:	354.18559
ΔH_f, kcal/mol:	74.39
Dipole, Da:	4.6
IP(EA), eV:	-8.36(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CNC(=S)N2C3=CC=CC=C3

DOS

IR

Vibrations