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

C20H20F3IN6O4 — CID 17084755

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

3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084755) has the molecular formula C20H20F3IN6O4 and a molecular weight of 592.32 g/mol. Its IUPAC name is 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084755
• Molecular Formula: C20H20F3IN6O4
• Molecular Weight: 592.32 g/mol
• Exact Mass: 592.05
• IUPAC Name: 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1nn(Cc2noc(C(=O)NCCNC(=O)COc3cccc(C(F)(F)F)c3)n2)c(C)c1I
• InChI: InChI=1S/C20H20F3IN6O4/c1-11-17(24)12(2)30(28-11)9-15-27-19(34-29-15)18(32)26-7-6-25-16(31)10-33-14-5-3-4-13(8-14)20(21,22)23/h3-5,8H,6-7,9-10H2,1-2H3,(H,25,31)(H,26,32)
• InChIKey: COUKQOMXJSKMLK-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 124.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.32
LogP ≤ 5	2.48
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 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084755) is 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)COc3cccc(C(F)(F)F)c3)n2)c(C)c1I.

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

The InChIKey is COUKQOMXJSKMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3IN6O4/c1-11-17(24)12(2)30(28-11)9-15-27-19(34-29-15)18(32)26-7-6-25-16(31)10-33-14-5-3-4-13(8-14)20(21,22)23/h3-5,8H,6-7,9-10H2,1-2H3,(H,25,31)(H,26,32).

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

3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 592.32 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).