Geometry & MOs

Info

ID:	439308
PubChem CID:	135229078
Reduced:	NO3C8H9 (1)
Stoich.:	AB3C8D9 (1)
Weight, g/mol:	253.052112
ΔH_f, kcal/mol:	-94.79
Dipole, Da:	3.03
IP(EA), eV:	-8.9(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-amino-2-(4-methylsulfonylphenyl)-1H-pyrazol-5-one

Drug info:

PubChemData

Smile

C1=CN(C(=O)C(=C1)O)CCC=O

DOS

IR

Vibrations