3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole

C22H27IN4O — CID 67416932

About 3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole

3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole (PubChem CID 67416932) has the molecular formula C22H27IN4O and a molecular weight of 490.39 g/mol. Its IUPAC name is 3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole
• PubChem CID: 67416932
• Molecular Formula: C22H27IN4O
• Molecular Weight: 490.39 g/mol
• Exact Mass: 490.12
• IUPAC Name: 3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole
• SMILES: Cc1cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc(C)c1CCI
• InChI: InChI=1S/C22H27IN4O/c1-13-10-15(11-14(2)16(13)7-9-23)20-24-21(28-26-20)19-17-6-8-22(3,4)12-18(17)27(5)25-19/h10-11H,6-9,12H2,1-5H3
• InChIKey: AAEKZDRIFMQNSX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.39
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole?

The IUPAC name of 3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole (CID 67416932) is 3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole.

What is the SMILES notation for 3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole?

The canonical SMILES for 3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole is Cc1cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc(C)c1CCI.

What is the InChIKey of 3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole?

The InChIKey is AAEKZDRIFMQNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27IN4O/c1-13-10-15(11-14(2)16(13)7-9-23)20-24-21(28-26-20)19-17-6-8-22(3,4)12-18(17)27(5)25-19/h10-11H,6-9,12H2,1-5H3.

What are the key properties of 3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole?

3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole has a molecular weight of 490.39 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-iodoethyl)-3,5-dimethylphenyl]-5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 67416932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).