Geometry & MOs

Info

ID:	297635
PubChem CID:	117624536
Reduced:	FIO3N5H19C23 (1)
Stoich.:	ABC3D5E19F23 (1)
Weight, g/mol:	429.216475
ΔH_f, kcal/mol:	-18.99
Dipole, Da:	4.93
IP(EA), eV:	-8.77(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-4-[3-oxo-2-[5-[(3S)-3-propan-2-ylpiperidine-1-carbonyl]pyridin-2-yl]-1H-pyrazol-4-yl]benzonitrile

Drug info:

PubChemData

Smile

C/C(=C(\C1=CC(=C2C(=C1)NC(=O)N2)C(C3=NC=C(C=C3)F)(C4=CC=CC=N4)O)/C(=N\O)/C)/I

DOS

IR

Vibrations