Geometry & MOs

Info

ID:	71466
PubChem CID:	48414921
Reduced:	ON2C12H12 (2)
Stoich.:	AB2C12D12 (2)
Weight, g/mol:	341.221561
ΔH_f, kcal/mol:	68.58
Dipole, Da:	4.56
IP(EA), eV:	-8.97(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[3-(4-but-3-ynylpiperazin-1-yl)-3-oxopropyl]-3,5-dimethylpyrazol-1-yl]propanenitrile

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NN=C(O2)C3=CC=C(C=C3)C(=O)N4CCN(CC4)CCC#C

DOS

IR

Vibrations