3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

C20H17F2N3O4 — CID 90093876

About 3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid

3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (PubChem CID 90093876) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 90093876
• Molecular Formula: C20H17F2N3O4
• Molecular Weight: 401.37 g/mol
• Exact Mass: 401.12
• IUPAC Name: 3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3F)[nH]2)c(F)c1
• InChI: InChI=1S/C20H17F2N3O4/c1-11-6-7-12(14(22)8-11)15(10-19(27)28)23-20(29)16-9-18(26)25(24-16)17-5-3-2-4-13(17)21/h2-9,15,24H,10H2,1H3,(H,23,29)(H,27,28)
• InChIKey: GVZFXXIBHHQRPB-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 104.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.37
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?

The IUPAC name of 3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (CID 90093876) is 3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is Cc1ccc(C(CC(=O)O)NC(=O)c2cc(=O)n(-c3ccccc3F)[nH]2)c(F)c1.

What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?

The InChIKey is GVZFXXIBHHQRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c1-11-6-7-12(14(22)8-11)15(10-19(27)28)23-20(29)16-9-18(26)25(24-16)17-5-3-2-4-13(17)21/h2-9,15,24H,10H2,1H3,(H,23,29)(H,27,28).

What are the key properties of 3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid?

3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid has a molecular weight of 401.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-fluoro-4-methylphenyl)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90093876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).