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

C17H18IN7O3 — CID 17084780

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

3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084780) has the molecular formula C17H18IN7O3 and a molecular weight of 495.28 g/mol. Its IUPAC name is 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084780
• Molecular Formula: C17H18IN7O3
• Molecular Weight: 495.28 g/mol
• Exact Mass: 495.05
• IUPAC Name: 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3cccnc3)n2)c(C)c1I
• InChI: InChI=1S/C17H18IN7O3/c1-10-14(18)11(2)25(23-10)9-13-22-17(28-24-13)16(27)21-7-6-20-15(26)12-4-3-5-19-8-12/h3-5,8H,6-7,9H2,1-2H3,(H,20,26)(H,21,27)
• InChIKey: JTGPGPQRPUBRDC-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 127.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.28
LogP ≤ 5	1.09
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-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084780) is 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)c3cccnc3)n2)c(C)c1I.

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

The InChIKey is JTGPGPQRPUBRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18IN7O3/c1-10-14(18)11(2)25(23-10)9-13-22-17(28-24-13)16(27)21-7-6-20-15(26)12-4-3-5-19-8-12/h3-5,8H,6-7,9H2,1-2H3,(H,20,26)(H,21,27).

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

3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 495.28 g/mol, XLogP of 1.09, 7 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-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).