1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone

C23H19ClFN3O3 — CID 158776686

About 1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone

1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone (PubChem CID 158776686) has the molecular formula C23H19ClFN3O3 and a molecular weight of 439.87 g/mol. Its IUPAC name is 1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
• PubChem CID: 158776686
• Molecular Formula: C23H19ClFN3O3
• Molecular Weight: 439.87 g/mol
• Exact Mass: 439.11
• IUPAC Name: 1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone
• SMILES: COc1n[nH]c2ncc(CC(=O)c3c(C)ccc(OCc4ccc(Cl)cc4)c3F)cc12
• InChI: InChI=1S/C23H19ClFN3O3/c1-13-3-8-19(31-12-14-4-6-16(24)7-5-14)21(25)20(13)18(29)10-15-9-17-22(26-11-15)27-28-23(17)30-2/h3-9,11H,10,12H2,1-2H3,(H,26,27,28)
• InChIKey: IQOBXOAUPMXIEJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.87
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?

The IUPAC name of 1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone (CID 158776686) is 1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone.

What is the SMILES notation for 1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?

The canonical SMILES for 1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone is COc1n[nH]c2ncc(CC(=O)c3c(C)ccc(OCc4ccc(Cl)cc4)c3F)cc12.

What is the InChIKey of 1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?

The InChIKey is IQOBXOAUPMXIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O3/c1-13-3-8-19(31-12-14-4-6-16(24)7-5-14)21(25)20(13)18(29)10-15-9-17-22(26-11-15)27-28-23(17)30-2/h3-9,11H,10,12H2,1-2H3,(H,26,27,28).

What are the key properties of 1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone?

1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone has a molecular weight of 439.87 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-chlorophenyl)methoxy]-2-fluoro-6-methylphenyl]-2-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)ethanone is sourced from PubChem (CID 158776686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).