[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate

C22H21ClN4O6 — CID 42980265

About [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate

[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate (PubChem CID 42980265) has the molecular formula C22H21ClN4O6 and a molecular weight of 472.89 g/mol. Its IUPAC name is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate.

Molecular Properties

• Compound Name: [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
• PubChem CID: 42980265
• Molecular Formula: C22H21ClN4O6
• Molecular Weight: 472.89 g/mol
• Exact Mass: 472.11
• IUPAC Name: [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate
• SMILES: CC(OC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)C(=O)Nc1ccnn1C(C)C
• InChI: InChI=1S/C22H21ClN4O6/c1-13(2)26-20(10-11-24-26)25-21(28)14(3)32-22(29)15-4-7-17(8-5-15)33-19-9-6-16(23)12-18(19)27(30)31/h4-14H,1-3H3,(H,25,28)
• InChIKey: ISYDTKYMMJPKPX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 125.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.89
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate?

The IUPAC name of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate (CID 42980265) is [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate.

What is the SMILES notation for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate?

The canonical SMILES for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate is CC(OC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1)C(=O)Nc1ccnn1C(C)C.

What is the InChIKey of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate?

The InChIKey is ISYDTKYMMJPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O6/c1-13(2)26-20(10-11-24-26)25-21(28)14(3)32-22(29)15-4-7-17(8-5-15)33-19-9-6-16(23)12-18(19)27(30)31/h4-14H,1-3H3,(H,25,28).

What are the key properties of [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate?

[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate has a molecular weight of 472.89 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-(4-chloro-2-nitrophenoxy)benzoate is sourced from PubChem (CID 42980265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).