Geometry & MOs

Info

ID:	71786
PubChem CID:	48415389
Reduced:	BrN2O3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	384.176168
ΔH_f, kcal/mol:	-2.97
Dipole, Da:	3.52
IP(EA), eV:	-8.99(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=C(O2)COC3=CC=C(C=C3)Br

DOS

IR

Vibrations