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

C20H17ClFN3O4 — CID 90094316

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

3-[[2-(3-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid (PubChem CID 90094316) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-(3-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid
• PubChem CID: 90094316
• Molecular Formula: C20H17ClFN3O4
• Molecular Weight: 417.82 g/mol
• Exact Mass: 417.09
• IUPAC Name: 3-[[2-(3-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid
• SMILES: Cc1ccc(F)cc1C(CC(=O)O)NC(=O)c1cc(=O)n(-c2cccc(Cl)c2)[nH]1
• InChI: InChI=1S/C20H17ClFN3O4/c1-11-5-6-13(22)8-15(11)16(10-19(27)28)23-20(29)17-9-18(26)25(24-17)14-4-2-3-12(21)7-14/h2-9,16,24H,10H2,1H3,(H,23,29)(H,27,28)
• InChIKey: AWWFEVTVGXSRFG-UHFFFAOYSA-N
• XLogP: 3.21
• 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	417.82
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(3-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid (CID 90094316) is 3-[[2-(3-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid.

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

The canonical SMILES for 3-[[2-(3-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid is Cc1ccc(F)cc1C(CC(=O)O)NC(=O)c1cc(=O)n(-c2cccc(Cl)c2)[nH]1.

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

The InChIKey is AWWFEVTVGXSRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4/c1-11-5-6-13(22)8-15(11)16(10-19(27)28)23-20(29)17-9-18(26)25(24-17)14-4-2-3-12(21)7-14/h2-9,16,24H,10H2,1H3,(H,23,29)(H,27,28).

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

3-[[2-(3-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid has a molecular weight of 417.82 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(3-chlorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(5-fluoro-2-methylphenyl)propanoic acid is sourced from PubChem (CID 90094316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).