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

C18H17BrN8O8 — CID 17085249

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

3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085249) has the molecular formula C18H17BrN8O8 and a molecular weight of 553.29 g/mol. Its IUPAC name is 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085249
• Molecular Formula: C18H17BrN8O8
• Molecular Weight: 553.29 g/mol
• Exact Mass: 552.04
• IUPAC Name: 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1c(Br)c([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)COc2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C18H17BrN8O8/c1-10-15(19)16(27(32)33)23-25(10)8-13-22-18(35-24-13)17(29)21-7-6-20-14(28)9-34-12-4-2-11(3-5-12)26(30)31/h2-5H,6-9H2,1H3,(H,20,28)(H,21,29)
• InChIKey: RMAAVISOEFVJLJ-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 210.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.29
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085249) is 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1c(Br)c([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)COc2ccc([N+](=O)[O-])cc2)n1.

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

The InChIKey is RMAAVISOEFVJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN8O8/c1-10-15(19)16(27(32)33)23-25(10)8-13-22-18(35-24-13)17(29)21-7-6-20-14(28)9-34-12-4-2-11(3-5-12)26(30)31/h2-5H,6-9H2,1H3,(H,20,28)(H,21,29).

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

3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 553.29 g/mol, XLogP of 1.13, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-nitrophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).