[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate

C₁₈H₂₁Cl₂N₃O₄ — CID 7862286

About [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 7862286) has the molecular formula C₁₈H₂₁Cl₂N₃O₄ and a molecular weight of 414.29 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
• PubChem CID: 7862286
• Molecular Formula: C₁₈H₂₁Cl₂N₃O₄
• Molecular Weight: 414.29 g/mol
• Exact Mass: 413.09
• IUPAC Name: [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate
• SMILES: CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C18H21Cl2N3O4/c1-10(2)23-16(7-8-21-23)22-17(24)11(3)27-18(25)12(4)26-15-6-5-13(19)9-14(15)20/h5-12H,1-4H3,(H,22,24)/t11-,12+/m0/s1
• InChIKey: AGMMEXKKUARPRI-NWDGAFQWSA-N
• XLogP: 4.11
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.29
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate?

The IUPAC name of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate (CID 7862286) is [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate.

What is the SMILES notation for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate?

The canonical SMILES for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate is CC(C)n1nccc1NC(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl.

What is the InChIKey of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate?

The InChIKey is AGMMEXKKUARPRI-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H21Cl2N3O4/c1-10(2)23-16(7-8-21-23)22-17(24)11(3)27-18(25)12(4)26-15-6-5-13(19)9-14(15)20/h5-12H,1-4H3,(H,22,24)/t11-,12+/m0/s1.

What are the key properties of [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate?

[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 414.29 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] (2R)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 7862286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7862286 — identifiers, structure, computed properties (public domain)

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