Geometry & MOs

Info

ID:	429937
PubChem CID:	135169992
Reduced:	ClF3O3N8H18C25 (1)
Stoich.:	AB3C3D8E18F25 (1)
Weight, g/mol:	397.115045
ΔH_f, kcal/mol:	-72.84
Dipole, Da:	8.03
IP(EA), eV:	-9.72(-1.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-isoquinolin-4-yl-N-(6-methylpyridin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC(=O)COCC1=NC=C(C2=CC=CC=C21)N3C(=C(C=N3)C(=O)NC4=CC(=C(N=C4)N5N=CC=N5)Cl)C(F)(F)F

DOS

IR

Vibrations