Geometry & MOs

Info

ID:	71469
PubChem CID:	48414925
Reduced:	N3O3C25H29 (1)
Stoich.:	A3B3C25D29 (1)
Weight, g/mol:	400.08987
ΔH_f, kcal/mol:	-24.0
Dipole, Da:	3.57
IP(EA), eV:	-9.05(0.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C(CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations