Geometry & MOs

Info

ID:	319198
PubChem CID:	126655291
Reduced:	FO4N6H25C27 (1)
Stoich.:	AB4C6D25E27 (1)
Weight, g/mol:	461.186318
ΔH_f, kcal/mol:	-78.94
Dipole, Da:	3.64
IP(EA), eV:	-9.66(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

Drug info:

PubChemData

Smile

CC1(COC(=N1)C2=NN(C=C2)C3=CC(=NC4=C3C(=O)N(C4)C(=O)OC(C)(C)C)C5=C(C=CC=C5F)C#N)C

DOS

IR

Vibrations