Geometry & MOs

Info

ID:	122531
PubChem CID:	50810801
Reduced:	BrFSN2O3C20H22 (1)
Stoich.:	ABCD2E3F20G22 (1)
Weight, g/mol:	417.205242
ΔH_f, kcal/mol:	-144.55
Dipole, Da:	10.1
IP(EA), eV:	-8.54(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,5-dimethylphenyl)-3-methyl-4-(4-propoxybenzoyl)-4,5-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC(=O)C2CCCN(C2)S(=O)(=O)CC3=CC=C(C=C3)F)Br

DOS

IR

Vibrations