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

C21H25IN6O6 — CID 17084738

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

3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084738) has the molecular formula C21H25IN6O6 and a molecular weight of 584.37 g/mol. Its IUPAC name is 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084738
• Molecular Formula: C21H25IN6O6
• Molecular Weight: 584.37 g/mol
• Exact Mass: 584.09
• IUPAC Name: 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: COc1cc(C(=O)NCCNC(=O)c2nc(Cn3nc(C)c(I)c3C)no2)cc(OC)c1OC
• InChI: InChI=1S/C21H25IN6O6/c1-11-17(22)12(2)28(26-11)10-16-25-21(34-27-16)20(30)24-7-6-23-19(29)13-8-14(31-3)18(33-5)15(9-13)32-4/h8-9H,6-7,10H2,1-5H3,(H,23,29)(H,24,30)
• InChIKey: VTIGYSPEWWKUFU-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 142.63 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	584.37
LogP ≤ 5	1.72
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084738) is 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)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-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is COc1cc(C(=O)NCCNC(=O)c2nc(Cn3nc(C)c(I)c3C)no2)cc(OC)c1OC.

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

The InChIKey is VTIGYSPEWWKUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN6O6/c1-11-17(22)12(2)28(26-11)10-16-25-21(34-27-16)20(30)24-7-6-23-19(29)13-8-14(31-3)18(33-5)15(9-13)32-4/h8-9H,6-7,10H2,1-5H3,(H,23,29)(H,24,30).

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

3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 584.37 g/mol, XLogP of 1.72, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).