Geometry & MOs

Info

ID:	71776
PubChem CID:	48415368
Reduced:	SN3O3C19H25 (1)
Stoich.:	AB3C3D19E25 (1)
Weight, g/mol:	414.10552
ΔH_f, kcal/mol:	-19.83
Dipole, Da:	7.25
IP(EA), eV:	-9.0(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(4-but-3-ynylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC(=CC=C2)S(=O)(=O)NCC3CC3

DOS

IR

Vibrations