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

C18H18BrN7O5 — CID 17085127

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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085127) has the molecular formula C18H18BrN7O5 and a molecular weight of 492.29 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085127
• Molecular Formula: C18H18BrN7O5
• Molecular Weight: 492.29 g/mol
• Exact Mass: 491.06
• IUPAC Name: 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3cccc([N+](=O)[O-])c3)n2)c(C)c1Br
• InChI: InChI=1S/C18H18BrN7O5/c1-10-15(19)11(2)25(23-10)9-14-22-18(31-24-14)17(28)21-7-6-20-16(27)12-4-3-5-13(8-12)26(29)30/h3-5,8H,6-7,9H2,1-2H3,(H,20,27)(H,21,28)
• InChIKey: ARRCUIXNHREAAD-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 158.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.29
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085127) is 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3cccc([N+](=O)[O-])c3)n2)c(C)c1Br.

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

The InChIKey is ARRCUIXNHREAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN7O5/c1-10-15(19)11(2)25(23-10)9-14-22-18(31-24-14)17(28)21-7-6-20-16(27)12-4-3-5-13(8-12)26(29)30/h3-5,8H,6-7,9H2,1-2H3,(H,20,27)(H,21,28).

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

3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 492.29 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).