Geometry & MOs

Info

ID:	73201
PubChem CID:	48417191
Reduced:	BrClON4H6C11 (1)
Stoich.:	ABCD4E6F11 (1)
Weight, g/mol:	248.050967
ΔH_f, kcal/mol:	61.05
Dipole, Da:	4.41
IP(EA), eV:	-9.47(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-(2,4-difluorobenzoyl)pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Br)C(=O)N2C(=C(C=N2)C#N)N)Cl

DOS

IR

Vibrations