Geometry & MOs

Info

ID:	71337
PubChem CID:	48414651
Reduced:	O3N4C21H26 (1)
Stoich.:	A3B4C21D26 (1)
Weight, g/mol:	322.179361
ΔH_f, kcal/mol:	-54.98
Dipole, Da:	4.49
IP(EA), eV:	-8.94(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[4-(5-methylpyrazol-1-yl)phenyl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CNC(=O)C2=CC=C(C=C2)N3CCCC3=O

DOS

IR

Vibrations