Geometry & MOs

Info

ID:	126373
PubChem CID:	50962350
Reduced:	ClN2O3C16H19 (1)
Stoich.:	AB2C3D16E19 (1)
Weight, g/mol:	355.237211
ΔH_f, kcal/mol:	-133.7
Dipole, Da:	7.49
IP(EA), eV:	-9.12(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)NC1=CC(=C(C=C1)Cl)C(=O)N2[C@@H]3CC[C@H]2CC(C3)O

DOS

IR

Vibrations