Geometry & MOs

Info

ID:	429721
PubChem CID:	135169772
Reduced:	F3N9H16C23 (1)
Stoich.:	A3B9C16D23 (1)
Weight, g/mol:	532.231077
ΔH_f, kcal/mol:	86.33
Dipole, Da:	3.47
IP(EA), eV:	-8.84(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[1-(1-propan-2-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]ethenyl]-5-propyl-6-(triazol-2-yl)pyridin-3-amine

Drug info:

PubChemData

Smile

C=C(/C(=C/N)/C(=NC1=CC(=NC2=CC=CC=C21)C#N)C(F)(F)F)NC3=CN=C(C=C3)N4N=CC=N4

DOS

IR

Vibrations