Geometry & MOs

Info

ID:	429750
PubChem CID:	135169801
Reduced:	F3N11H14C20 (1)
Stoich.:	A3B11C14D20 (1)
Weight, g/mol:	556.134984
ΔH_f, kcal/mol:	106.38
Dipole, Da:	14.71
IP(EA), eV:	-8.84(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]-1-[1-(propoxymethyl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C=C(/C(=C/N)/C(=NC1=NC=CN2C1=NC=C2)C(F)(F)F)NC3=CC(=C(N=C3)N4N=CC=N4)C#N

DOS

IR

Vibrations