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

C24H19FN4O4 — CID 90094060

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

3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid (PubChem CID 90094060) has the molecular formula C24H19FN4O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
• PubChem CID: 90094060
• Molecular Formula: C24H19FN4O4
• Molecular Weight: 446.44 g/mol
• Exact Mass: 446.14
• IUPAC Name: 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid
• SMILES: O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C24H19FN4O4/c25-17-5-1-2-7-21(17)29-22(30)13-20(28-29)24(33)27-19(14-23(31)32)16-10-8-15(9-11-16)18-6-3-4-12-26-18/h1-13,19,28H,14H2,(H,27,33)(H,31,32)
• InChIKey: MXWUVEMBYYWWTA-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 117.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.44
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid (CID 90094060) is 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid.

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

The canonical SMILES for 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid is O=C(O)CC(NC(=O)c1cc(=O)n(-c2ccccc2F)[nH]1)c1ccc(-c2ccccn2)cc1.

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

The InChIKey is MXWUVEMBYYWWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O4/c25-17-5-1-2-7-21(17)29-22(30)13-20(28-29)24(33)27-19(14-23(31)32)16-10-8-15(9-11-16)18-6-3-4-12-26-18/h1-13,19,28H,14H2,(H,27,33)(H,31,32).

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

3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid has a molecular weight of 446.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(4-pyridin-2-ylphenyl)propanoic acid is sourced from PubChem (CID 90094060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).