Geometry & MOs

Info

ID:	71214
PubChem CID:	48414461
Reduced:	ClN3O4C18H22 (1)
Stoich.:	AB3C4D18E22 (1)
Weight, g/mol:	366.18559
ΔH_f, kcal/mol:	-86.4
Dipole, Da:	4.51
IP(EA), eV:	-9.04(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl]methanone

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C(=O)N2CCN(CC2)CCC#C)Cl)OCC(=O)N

DOS

IR

Vibrations