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

C19H15ClFN3O4 — CID 90094443

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

(3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (PubChem CID 90094443) has the molecular formula C19H15ClFN3O4 and a molecular weight of 403.80 g/mol. Its IUPAC name is (3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
• PubChem CID: 90094443
• Molecular Formula: C19H15ClFN3O4
• Molecular Weight: 403.80 g/mol
• Exact Mass: 403.07
• IUPAC Name: (3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(F)cc2)[nH]1)c1cccc(Cl)c1
• InChI: InChI=1S/C19H15ClFN3O4/c20-12-3-1-2-11(8-12)15(10-18(26)27)22-19(28)16-9-17(25)24(23-16)14-6-4-13(21)5-7-14/h1-9,15,23H,10H2,(H,22,28)(H,26,27)/t15-/m0/s1
• InChIKey: WWFIGNQAAOSYQJ-HNNXBMFYSA-N
• XLogP: 2.90
• TPSA: 104.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.80
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid (CID 90094443) is (3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid.

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

The canonical SMILES for (3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is O=C(O)C[C@H](NC(=O)c1cc(=O)n(-c2ccc(F)cc2)[nH]1)c1cccc(Cl)c1.

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

The InChIKey is WWFIGNQAAOSYQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15ClFN3O4/c20-12-3-1-2-11(8-12)15(10-18(26)27)22-19(28)16-9-17(25)24(23-16)14-6-4-13(21)5-7-14/h1-9,15,23H,10H2,(H,22,28)(H,26,27)/t15-/m0/s1.

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

(3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid has a molecular weight of 403.80 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-chlorophenyl)-3-[[2-(4-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 90094443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).