Geometry & MOs

Info

ID:	125993
PubChem CID:	50947568
Reduced:	BrON4C12H13 (1)
Stoich.:	ABC4D12E13 (1)
Weight, g/mol:	402.127423
ΔH_f, kcal/mol:	50.51
Dipole, Da:	4.57
IP(EA), eV:	-9.0(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine

Drug info:

PubChemData

Smile

C=CCN1C(=O)N=C(N1)CNC2=CC=C(C=C2)Br

DOS

IR

Vibrations