Geometry & MOs

Info

ID:	71779
PubChem CID:	48415377
Reduced:	O2N4C19H24 (1)
Stoich.:	A2B4C19D24 (1)
Weight, g/mol:	386.07422
ΔH_f, kcal/mol:	-3.96
Dipole, Da:	3.92
IP(EA), eV:	-9.08(-0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2CC(=O)N(C2)CC3=CC=CC=N3

DOS

IR

Vibrations