Geometry & MOs

Info

ID:	73332
PubChem CID:	48417448
Reduced:	BrO2N4H11C13 (1)
Stoich.:	AB2C4D11E13 (1)
Weight, g/mol:	346.06776
ΔH_f, kcal/mol:	22.73
Dipole, Da:	3.25
IP(EA), eV:	-9.32(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[5-[3-(trifluoromethyl)phenyl]furan-2-carbonyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC(C(=O)N1C(=C(C=N1)C#N)N)OC2=CC=C(C=C2)Br

DOS

IR

Vibrations