Geometry & MOs

Info

ID:	36336
PubChem CID:	8001841
Reduced:	SN3O3C20H27 (1)
Stoich.:	AB3C3D20E27 (1)
Weight, g/mol:	398.135446
ΔH_f, kcal/mol:	-65.32
Dipole, Da:	8.7
IP(EA), eV:	-8.92(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3,5-dimethylphenyl)-5-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)CN2CCN(CC2)S(=O)(=O)C3=CC4=C(CCCC4)C=C3

DOS

IR

Vibrations