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

C18H18BrN7O6 — CID 17085234

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

3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085234) has the molecular formula C18H18BrN7O6 and a molecular weight of 508.29 g/mol. Its IUPAC name is 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-methoxybenzoyl)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-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085234
• Molecular Formula: C18H18BrN7O6
• Molecular Weight: 508.29 g/mol
• Exact Mass: 507.05
• IUPAC Name: 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: COc1ccccc1C(=O)NCCNC(=O)c1nc(Cn2nc([N+](=O)[O-])c(Br)c2C)no1
• InChI: InChI=1S/C18H18BrN7O6/c1-10-14(19)15(26(29)30)23-25(10)9-13-22-18(32-24-13)17(28)21-8-7-20-16(27)11-5-3-4-6-12(11)31-2/h3-6H,7-9H2,1-2H3,(H,20,27)(H,21,28)
• InChIKey: LVGNWGLNZNGSFI-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 167.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.29
LogP ≤ 5	1.46
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 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-methoxybenzoyl)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-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085234) is 3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-methoxybenzoyl)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-methoxybenzoyl)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-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is COc1ccccc1C(=O)NCCNC(=O)c1nc(Cn2nc([N+](=O)[O-])c(Br)c2C)no1.

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

The InChIKey is LVGNWGLNZNGSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN7O6/c1-10-14(19)15(26(29)30)23-25(10)9-13-22-18(32-24-13)17(28)21-8-7-20-16(27)11-5-3-4-6-12(11)31-2/h3-6H,7-9H2,1-2H3,(H,20,27)(H,21,28).

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

3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 508.29 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).