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

C19H19Cl2IN6O4 — CID 17084757

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

N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084757) has the molecular formula C19H19Cl2IN6O4 and a molecular weight of 593.21 g/mol. Its IUPAC name is N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084757
• Molecular Formula: C19H19Cl2IN6O4
• Molecular Weight: 593.21 g/mol
• Exact Mass: 591.99
• IUPAC Name: N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1nn(Cc2noc(C(=O)NCCNC(=O)COc3ccc(Cl)cc3Cl)n2)c(C)c1I
• InChI: InChI=1S/C19H19Cl2IN6O4/c1-10-17(22)11(2)28(26-10)8-15-25-19(32-27-15)18(30)24-6-5-23-16(29)9-31-14-4-3-12(20)7-13(14)21/h3-4,7H,5-6,8-9H2,1-2H3,(H,23,29)(H,24,30)
• InChIKey: JETRRVYWOTXBES-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 124.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.21
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084757) is N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-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-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)COc3ccc(Cl)cc3Cl)n2)c(C)c1I.

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

The InChIKey is JETRRVYWOTXBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2IN6O4/c1-10-17(22)11(2)28(26-10)8-15-25-19(32-27-15)18(30)24-6-5-23-16(29)9-31-14-4-3-12(20)7-13(14)21/h3-4,7H,5-6,8-9H2,1-2H3,(H,23,29)(H,24,30).

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

N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 593.21 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]ethyl]-3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).