Geometry & MOs

Info

ID:	126766
PubChem CID:	50977461
Reduced:	ClN5H20C21 (1)
Stoich.:	AB5C20D21 (1)
Weight, g/mol:	336.169859
ΔH_f, kcal/mol:	107.76
Dipole, Da:	6.67
IP(EA), eV:	-8.46(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-tert-butyl-1H-pyrazol-5-yl)-3-pyridin-3-yl-1,2,4,5-tetrahydropyrazolo[3,4-b]pyridin-6-one

Drug info:

PubChemData

Smile

CN1C2=C(C(=CC=C2)Cl)C(=N1)C3=C(N=CN3C4CCNC4)C5=CC=CC=C5

DOS

IR

Vibrations