Geometry & MOs

Info

ID:	71645
PubChem CID:	48415151
Reduced:	ON2C20H22 (1)
Stoich.:	AB2C20D22 (1)
Weight, g/mol:	404.167083
ΔH_f, kcal/mol:	48.21
Dipole, Da:	3.55
IP(EA), eV:	-8.76(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-(4-but-3-ynylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CC2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations