2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone

C22H20F3N3O3 — CID 127249524

About 2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone

2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 127249524) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 127249524
• Molecular Formula: C22H20F3N3O3
• Molecular Weight: 431.41 g/mol
• Exact Mass: 431.15
• IUPAC Name: 2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone
• SMILES: O=C(COc1ccc(F)cc1F)N1CCC(c2cc(COc3cccc(F)c3)[nH]n2)C1
• InChI: InChI=1S/C22H20F3N3O3/c23-15-2-1-3-18(8-15)30-12-17-10-20(27-26-17)14-6-7-28(11-14)22(29)13-31-21-5-4-16(24)9-19(21)25/h1-5,8-10,14H,6-7,11-13H2,(H,26,27)
• InChIKey: BBTKVMSTCXSZAZ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 67.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.41
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone (CID 127249524) is 2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone is O=C(COc1ccc(F)cc1F)N1CCC(c2cc(COc3cccc(F)c3)[nH]n2)C1.

What is the InChIKey of 2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is BBTKVMSTCXSZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-15-2-1-3-18(8-15)30-12-17-10-20(27-26-17)14-6-7-28(11-14)22(29)13-31-21-5-4-16(24)9-19(21)25/h1-5,8-10,14H,6-7,11-13H2,(H,26,27).

What are the key properties of 2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone?

2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 431.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorophenoxy)-1-[3-[5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 127249524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).