3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

C20H17F2N3O5 — CID 90093885

About 3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (PubChem CID 90093885) has the molecular formula C20H17F2N3O5 and a molecular weight of 417.37 g/mol. Its IUPAC name is 3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 90093885
• Molecular Formula: C20H17F2N3O5
• Molecular Weight: 417.37 g/mol
• Exact Mass: 417.11
• IUPAC Name: 3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
• SMILES: COc1ccc(F)c(C(CC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3F)[nH]2)c1
• InChI: InChI=1S/C20H17F2N3O5/c1-30-11-6-7-13(21)12(8-11)15(10-19(27)28)23-20(29)16-9-18(26)25(24-16)17-5-3-2-4-14(17)22/h2-9,15,24H,10H2,1H3,(H,23,29)(H,27,28)
• InChIKey: PIEZBBNUFJGYDS-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 113.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.37
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (CID 90093885) is 3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is COc1ccc(F)c(C(CC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3F)[nH]2)c1.

What is the InChIKey of 3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?

The InChIKey is PIEZBBNUFJGYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O5/c1-30-11-6-7-13(21)12(8-11)15(10-19(27)28)23-20(29)16-9-18(26)25(24-16)17-5-3-2-4-14(17)22/h2-9,15,24H,10H2,1H3,(H,23,29)(H,27,28).

What are the key properties of 3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?

3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid has a molecular weight of 417.37 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluoro-5-methoxyphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90093885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).