Geometry & MOs

Info

ID:	73281
PubChem CID:	48417358
Reduced:	BrON5H6C10 (1)
Stoich.:	ABC5D6E10 (1)
Weight, g/mol:	278.037067
ΔH_f, kcal/mol:	80.42
Dipole, Da:	3.95
IP(EA), eV:	-9.58(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[2-(2-chloro-6-fluorophenyl)acetyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=C(C=NC=C1Br)C(=O)N2C(=C(C=N2)C#N)N

DOS

IR

Vibrations