2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione

C23H14ClF3N4O2 — CID 76599366

About 2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione

2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 76599366) has the molecular formula C23H14ClF3N4O2 and a molecular weight of 470.84 g/mol. Its IUPAC name is 2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 76599366
• Molecular Formula: C23H14ClF3N4O2
• Molecular Weight: 470.84 g/mol
• Exact Mass: 470.08
• IUPAC Name: 2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione
• SMILES: CC(c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C23H14ClF3N4O2/c1-12(31-21(32)14-6-2-3-7-15(14)22(31)33)16-11-13-5-4-8-17(24)19(13)28-20(16)30-10-9-18(29-30)23(25,26)27/h2-12H,1H3
• InChIKey: SHBLASKLTGOHEL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.84
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione (CID 76599366) is 2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione is CC(c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione?

The InChIKey is SHBLASKLTGOHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N4O2/c1-12(31-21(32)14-6-2-3-7-15(14)22(31)33)16-11-13-5-4-8-17(24)19(13)28-20(16)30-10-9-18(29-30)23(25,26)27/h2-12H,1H3.

What are the key properties of 2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione?

2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 470.84 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 76599366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).