Geometry & MOs

Info

ID:	429552
PubChem CID:	135169601
Reduced:	ClO2N5H28C50 (1)
Stoich.:	AB2C5D28E50 (1)
Weight, g/mol:	430.97424
ΔH_f, kcal/mol:	204.65
Dipole, Da:	5.85
IP(EA), eV:	-8.41(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-iodo-1-[1-quinolin-5-yl-5-(trifluoromethyl)pyrazol-4-yl]ethanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC3=C(O2)C4=C(C=C3)C5=C(N4)C=CC6=C5C=CC(=C6)C7=CC=C(C=C7)C8=NC(=NC(=N8)C9=CC1=C(C=C9)OC2=CC=CC=C21)C1=CC(=CC=C1)Cl

DOS

IR

Vibrations