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

C₁₇H₁₇N₇O₅ — CID 17085012

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

N-[2-[(3-methylbenzoyl)amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085012) has the molecular formula C₁₇H₁₇N₇O₅ and a molecular weight of 399.37 g/mol. Its IUPAC name is N-[2-[(3-methylbenzoyl)amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3-methylbenzoyl)amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085012
• Molecular Formula: C₁₇H₁₇N₇O₅
• Molecular Weight: 399.37 g/mol
• Exact Mass: 399.13
• IUPAC Name: N-[2-[(3-methylbenzoyl)amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cccc(C(=O)NCCNC(=O)c2nc(Cn3ccc([N+](=O)[O-])n3)no2)c1
• InChI: InChI=1S/C17H17N7O5/c1-11-3-2-4-12(9-11)15(25)18-6-7-19-16(26)17-20-13(22-29-17)10-23-8-5-14(21-23)24(27)28/h2-5,8-9H,6-7,10H2,1H3,(H,18,25)(H,19,26)
• InChIKey: ODTQAVCBNMHNTH-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 158.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.37
LogP ≤ 5	0.69
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 N-[2-[(3-methylbenzoyl)amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-[(3-methylbenzoyl)amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085012) is N-[2-[(3-methylbenzoyl)amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[2-[(3-methylbenzoyl)amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cccc(C(=O)NCCNC(=O)c2nc(Cn3ccc([N+](=O)[O-])n3)no2)c1.

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

The InChIKey is ODTQAVCBNMHNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O5/c1-11-3-2-4-12(9-11)15(25)18-6-7-19-16(26)17-20-13(22-29-17)10-23-8-5-14(21-23)24(27)28/h2-5,8-9H,6-7,10H2,1H3,(H,18,25)(H,19,26).

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

N-[2-[(3-methylbenzoyl)amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 399.37 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3-methylbenzoyl)amino]ethyl]-3-[(3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 17085012 — identifiers, structure, computed properties (public domain)

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