Geometry & MOs

Info

ID:	71474
PubChem CID:	48414931
Reduced:	ON2C14H24 (1)
Stoich.:	AB2C14D24 (1)
Weight, g/mol:	390.166746
ΔH_f, kcal/mol:	-18.29
Dipole, Da:	3.28
IP(EA), eV:	-8.82(0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

CCCCCC(=O)N1CCN(CC1)CCC#C

DOS

IR

Vibrations