Geometry & MOs

Info

ID:	71313
PubChem CID:	48414607
Reduced:	O3N4C16H22 (1)
Stoich.:	A3B4C16D22 (1)
Weight, g/mol:	344.257612
ΔH_f, kcal/mol:	-28.25
Dipole, Da:	2.99
IP(EA), eV:	-8.98(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propan-1-one

Drug info:

PubChemData

Smile

COCCN1C(=O)C=CC(=N1)C(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations