4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

C21H14F7N3O3 — CID 163216580

About 4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one

4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 163216580) has the molecular formula C21H14F7N3O3 and a molecular weight of 489.35 g/mol. Its IUPAC name is 4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 163216580
• Molecular Formula: C21H14F7N3O3
• Molecular Weight: 489.35 g/mol
• Exact Mass: 489.09
• IUPAC Name: 4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
• SMILES: O=C1CC(c2ccc(COc3ccc(F)cc3C(F)(F)F)c(OC(F)(F)F)c2)c2cn[nH]c2N1
• InChI: InChI=1S/C21H14F7N3O3/c22-12-3-4-16(15(6-12)20(23,24)25)33-9-11-2-1-10(5-17(11)34-21(26,27)28)13-7-18(32)30-19-14(13)8-29-31-19/h1-6,8,13H,7,9H2,(H2,29,30,31,32)
• InChIKey: MBOOTTWFDOKIED-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 76.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.35
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of 4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one (CID 163216580) is 4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for 4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for 4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is O=C1CC(c2ccc(COc3ccc(F)cc3C(F)(F)F)c(OC(F)(F)F)c2)c2cn[nH]c2N1.

What is the InChIKey of 4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?

The InChIKey is MBOOTTWFDOKIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F7N3O3/c22-12-3-4-16(15(6-12)20(23,24)25)33-9-11-2-1-10(5-17(11)34-21(26,27)28)13-7-18(32)30-19-14(13)8-29-31-19/h1-6,8,13H,7,9H2,(H2,29,30,31,32).

What are the key properties of 4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one?

4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 489.35 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 163216580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).