Geometry & MOs

Info

ID:	429544
PubChem CID:	135169593
Reduced:	OF4N8H14C23 (1)
Stoich.:	AB4C8D14E23 (1)
Weight, g/mol:	353.098726
ΔH_f, kcal/mol:	-28.29
Dipole, Da:	8.88
IP(EA), eV:	-9.34(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-(2-hydroxy-3H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC2=C(C=CC=C2F)C(=C1)N=C(/C(=C\N)/C(=O)NC3=CC(=C(N=C3)N4N=CC=N4)C#N)C(F)(F)F

DOS

IR

Vibrations