Geometry & MOs

Info

ID:	427224
PubChem CID:	135156246
Reduced:	FOSN5C20H24 (1)
Stoich.:	ABCD5E20F24 (1)
Weight, g/mol:	475.065901
ΔH_f, kcal/mol:	-6.32
Dipole, Da:	10.93
IP(EA), eV:	-8.76(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-5-[[1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-4-methylpyridine-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=C(C=C(C=N1)C2=C(CN3C(CCSC3=N2)C(=O)N(C)C)C#N)F

DOS

IR

Vibrations