Geometry & MOs

Info

ID:	291489
PubChem CID:	112802016
Reduced:	BrN2O3C20H25 (1)
Stoich.:	AB2C3D20E25 (1)
Weight, g/mol:	418.157581
ΔH_f, kcal/mol:	-75.13
Dipole, Da:	5.23
IP(EA), eV:	-8.74(0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(3,5-dimethylpyrazol-1-yl)phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

CC(C1=CC(=C(C=C1)OC)Br)NCC(=O)N(C)CC2=CC=C(C=C2)OC

DOS

IR

Vibrations