N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

C18H17Br2N7O6 — CID 17084685

About N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084685) has the molecular formula C18H17Br2N7O6 and a molecular weight of 587.19 g/mol. Its IUPAC name is N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084685
• Molecular Formula: C18H17Br2N7O6
• Molecular Weight: 587.19 g/mol
• Exact Mass: 584.96
• IUPAC Name: N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)COc2ccc(Br)cc2Br)n1
• InChI: InChI=1S/C18H17Br2N7O6/c1-10-6-15(27(30)31)24-26(10)8-14-23-18(33-25-14)17(29)22-5-4-21-16(28)9-32-13-3-2-11(19)7-12(13)20/h2-3,6-7H,4-5,8-9H2,1H3,(H,21,28)(H,22,29)
• InChIKey: LMCOJSXCOSOHGX-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 167.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.19
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084685) is N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)COc2ccc(Br)cc2Br)n1.

What is the InChIKey of N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is LMCOJSXCOSOHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2N7O6/c1-10-6-15(27(30)31)24-26(10)8-14-23-18(33-25-14)17(29)22-5-4-21-16(28)9-32-13-3-2-11(19)7-12(13)20/h2-3,6-7H,4-5,8-9H2,1H3,(H,21,28)(H,22,29).

What are the key properties of N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 587.19 g/mol, XLogP of 1.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,4-dibromophenoxy)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).