Geometry & MOs

Info

ID:	248214
PubChem CID:	103079752
Reduced:	BrSO2N4C9H9 (1)
Stoich.:	ABC2D4E9F9 (1)
Weight, g/mol:	262.073576
ΔH_f, kcal/mol:	71.75
Dipole, Da:	6.66
IP(EA), eV:	-9.05(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-N-(3-methylsulfonylpropyl)-4-nitropyrazol-3-amine

Drug info:

PubChemData

Smile

CN1C=C(C(=N1)NCC2=CC=C(S2)Br)[N+](=O)[O-]

DOS

IR

Vibrations