Tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate

C₂₃H₂₇AsN₄O₄ — CID 87898543

About Tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate

Tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate (PubChem CID 87898543) has the molecular formula C₂₃H₂₇AsN₄O₄ and a molecular weight of 498.42 g/mol. Its IUPAC name is tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate
• PubChem CID: 87898543
• Molecular Formula: C₂₃H₂₇AsN₄O₄
• Molecular Weight: 498.42 g/mol
• Exact Mass: 498.12
• IUPAC Name: tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1ncc2cc([As](c3ccc([N+](=O)[O-])cc3)C3CCCNC3)ccc21
• InChI: InChI=1S/C23H27AsN4O4/c1-23(2,3)32-22(29)27-21-11-8-18(13-16(21)14-26-27)24(19-5-4-12-25-15-19)17-6-9-20(10-7-17)28(30)31/h6-11,13-14,19,25H,4-5,12,15H2,1-3H3
• InChIKey: ORGFRZIEOIEXCJ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.42
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 Tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate?

The IUPAC name of Tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate (CID 87898543) is tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate.

What is the SMILES notation for Tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate?

The canonical SMILES for Tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc([As](c3ccc([N+](=O)[O-])cc3)C3CCCNC3)ccc21.

What is the InChIKey of Tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate?

The InChIKey is ORGFRZIEOIEXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27AsN4O4/c1-23(2,3)32-22(29)27-21-11-8-18(13-16(21)14-26-27)24(19-5-4-12-25-15-19)17-6-9-20(10-7-17)28(30)31/h6-11,13-14,19,25H,4-5,12,15H2,1-3H3.

What are the key properties of Tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate?

Tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate has a molecular weight of 498.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 5-[(4-nitrophenyl)-piperidin-3-ylarsanyl]indazole-1-carboxylate is sourced from PubChem (CID 87898543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 87898543 — identifiers, structure, computed properties (public domain)

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