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

C17H14Cl2N8O7 — CID 17084838

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

3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084838) has the molecular formula C17H14Cl2N8O7 and a molecular weight of 513.25 g/mol. Its IUPAC name is 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084838
• Molecular Formula: C17H14Cl2N8O7
• Molecular Weight: 513.25 g/mol
• Exact Mass: 512.04
• IUPAC Name: 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1c(Cl)c([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
• InChI: InChI=1S/C17H14Cl2N8O7/c1-8-13(19)14(27(32)33)23-25(8)7-12-22-17(34-24-12)16(29)21-5-4-20-15(28)10-3-2-9(26(30)31)6-11(10)18/h2-3,6H,4-5,7H2,1H3,(H,20,28)(H,21,29)
• InChIKey: MGIOMQRZKHXSRI-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 201.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.25
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084838) is 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1c(Cl)c([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1.

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

The InChIKey is MGIOMQRZKHXSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N8O7/c1-8-13(19)14(27(32)33)23-25(8)7-12-22-17(34-24-12)16(29)21-5-4-20-15(28)10-3-2-9(26(30)31)6-11(10)18/h2-3,6H,4-5,7H2,1H3,(H,20,28)(H,21,29).

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

3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 513.25 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[(2-chloro-4-nitrobenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).