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

C19H19Cl2N7O6 — CID 17085182

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

N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17085182) has the molecular formula C19H19Cl2N7O6 and a molecular weight of 512.31 g/mol. Its IUPAC name is N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17085182
• Molecular Formula: C19H19Cl2N7O6
• Molecular Weight: 512.31 g/mol
• Exact Mass: 511.08
• IUPAC Name: N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1nn(Cc2noc(C(=O)NCCNC(=O)COc3ccc(Cl)cc3Cl)n2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C19H19Cl2N7O6/c1-10-17(28(31)32)11(2)27(25-10)8-15-24-19(34-26-15)18(30)23-6-5-22-16(29)9-33-14-4-3-12(20)7-13(14)21/h3-4,7H,5-6,8-9H2,1-2H3,(H,22,29)(H,23,30)
• InChIKey: FEGQMFOYIJBLEC-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 167.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.31
LogP ≤ 5	2.07
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 N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17085182) is N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)COc3ccc(Cl)cc3Cl)n2)c(C)c1[N+](=O)[O-].

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

The InChIKey is FEGQMFOYIJBLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N7O6/c1-10-17(28(31)32)11(2)27(25-10)8-15-24-19(34-26-15)18(30)23-6-5-22-16(29)9-33-14-4-3-12(20)7-13(14)21/h3-4,7H,5-6,8-9H2,1-2H3,(H,22,29)(H,23,30).

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

N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 512.31 g/mol, XLogP of 2.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17085182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).