Geometry & MOs

Info

ID:	429743
PubChem CID:	135169794
Reduced:	OF4N9H13C20 (1)
Stoich.:	AB4C9D13E20 (1)
Weight, g/mol:	495.117919
ΔH_f, kcal/mol:	-23.99
Dipole, Da:	2.29
IP(EA), eV:	-9.68(-1.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-cyano-6-(1,5-dihydrotriazol-2-yl)pyridin-3-yl]-1-(1-fluoroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CN=C1N2N=CC=N2)NC(=O)C3=C(N(N=C3)C4=CC=C(C5=NC=CN45)F)C(F)(F)F

DOS

IR

Vibrations