Geometry & MOs

Info

ID:	72989
PubChem CID:	48416768
Reduced:	O2F3N5H8C12 (1)
Stoich.:	A2B3C5D8E12 (1)
Weight, g/mol:	297.089561
ΔH_f, kcal/mol:	-128.08
Dipole, Da:	5.52
IP(EA), eV:	-9.49(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-(1-methylsulfonylpiperidine-4-carbonyl)pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=CC(=NC=C1C(=O)N2C(=C(C=N2)C#N)N)OCC(F)(F)F

DOS

IR

Vibrations