Geometry & MOs

Info

ID:	71218
PubChem CID:	48414469
Reduced:	FON4C18H19 (1)
Stoich.:	ABC4D18E19 (1)
Weight, g/mol:	322.179361
ΔH_f, kcal/mol:	28.02
Dipole, Da:	2.66
IP(EA), eV:	-8.87(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=C(NN=C2)C3=CC=C(C=C3)F

DOS

IR

Vibrations