Geometry & MOs

Info

ID:	122734
PubChem CID:	50819588
Reduced:	FO2N4C22H27 (1)
Stoich.:	AB2C4D22E27 (1)
Weight, g/mol:	494.204194
ΔH_f, kcal/mol:	-70.85
Dipole, Da:	1.81
IP(EA), eV:	-8.54(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=NCCN2CCOCC2)NC(=O)C3=CC(=CC=C3)F)C

DOS

IR

Vibrations