Geometry & MOs

Info

ID:	374958
PubChem CID:	131407858
Reduced:	NSO4H9C10 (1)
Stoich.:	ABC4D9E10 (1)
Weight, g/mol:	207.137162
ΔH_f, kcal/mol:	-52.34
Dipole, Da:	5.94
IP(EA), eV:	-8.98(-1.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(2-tert-butyl-5-ethyl-3-oxo-1H-pyrazol-4-yl)acetonitrile

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)SC(=C2CO)[N+](=O)[O-]

DOS

IR

Vibrations