Geometry & MOs

Info

ID:	73411
PubChem CID:	48417643
Reduced:	BrO3N4H11C16 (1)
Stoich.:	AB3C4D11E16 (1)
Weight, g/mol:	351.169525
ΔH_f, kcal/mol:	29.48
Dipole, Da:	3.62
IP(EA), eV:	-9.31(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC=C1OCC2=CC=C(O2)C(=O)N3C(=C(C=N3)C#N)N)Br

DOS

IR

Vibrations