Geometry & MOs

Info

ID:	237135
PubChem CID:	92717597
Reduced:	ClO2N5H26C27 (1)
Stoich.:	AB2C5D26E27 (1)
Weight, g/mol:	467.232125
ΔH_f, kcal/mol:	28.75
Dipole, Da:	1.76
IP(EA), eV:	-8.67(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-7-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-3-methyl-4,5-dihydropyrazolo[3,4-b]pyridin-6-one

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)N2C3=C([C@@H](CC(=O)N3CC4=CC(=CC=C4)Cl)C5=CC=CC=C5OC)C(=N2)C)C

DOS

IR

Vibrations