3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile

C20H12F3IN4O — CID 22240469

About 3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile

3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile (PubChem CID 22240469) has the molecular formula C20H12F3IN4O and a molecular weight of 508.24 g/mol. Its IUPAC name is 3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile
• PubChem CID: 22240469
• Molecular Formula: C20H12F3IN4O
• Molecular Weight: 508.24 g/mol
• Exact Mass: 508.00
• IUPAC Name: 3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile
• SMILES: N#Cc1cccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(I)cc2)CC3)c1
• InChI: InChI=1S/C20H12F3IN4O/c21-20(22,23)18-16-8-9-27(14-6-4-13(24)5-7-14)19(29)17(16)28(26-18)15-3-1-2-12(10-15)11-25/h1-7,10H,8-9H2
• InChIKey: JIPJLWPUMPNCTI-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 61.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.24
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile?

The IUPAC name of 3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile (CID 22240469) is 3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile.

What is the SMILES notation for 3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile?

The canonical SMILES for 3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile is N#Cc1cccc(-n2nc(C(F)(F)F)c3c2C(=O)N(c2ccc(I)cc2)CC3)c1.

What is the InChIKey of 3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile?

The InChIKey is JIPJLWPUMPNCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3IN4O/c21-20(22,23)18-16-8-9-27(14-6-4-13(24)5-7-14)19(29)17(16)28(26-18)15-3-1-2-12(10-15)11-25/h1-7,10H,8-9H2.

What are the key properties of 3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile?

3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile has a molecular weight of 508.24 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4-iodophenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzonitrile is sourced from PubChem (CID 22240469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).