3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine

C₅₇H₉₇N₁₃O₂ — CID 158831423

About 3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine

3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine (PubChem CID 158831423) has the molecular formula C₅₇H₉₇N₁₃O₂ and a molecular weight of 996.49 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine.

Molecular Properties

• Compound Name: 3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine
• PubChem CID: 158831423
• Molecular Formula: C₅₇H₉₇N₁₃O₂
• Molecular Weight: 996.49 g/mol
• Exact Mass: 995.79
• IUPAC Name: 3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine
• SMILES: CC(C)(C)Cc1ccccn1.CC(C)(C)c1ccn[nH]1.Cc1cc(C(C)(C)C)n[nH]1.Cc1cc(CC(C)(C)C)no1.Cc1nc(C(C)(C)C)n[nH]1.Cc1nc(C(C)(C)C)no1.Cn1cc(CC(C)(C)C)cn1
• InChI: InChI=1S/C10H15N.C9H16N2.C9H15NO.C8H14N2.C7H13N3.C7H12N2O.C7H12N2/c1-10(2,3)8-9-6-4-5-7-11-9;1-9(2,3)5-8-6-10-11(4)7-8;1-7-5-8(10-11-7)6-9(2,3)4;1-6-5-7(10-9-6)8(2,3)4;1-5-8-6(10-9-5)7(2,3)4;1-5-8-6(9-10-5)7(2,3)4;1-7(2,3)6-4-5-8-9-6/h4-7H,8H2,1-3H3;6-7H,5H2,1-4H3;5H,6H2,1-4H3;5H,1-4H3,(H,9,10);1-4H3,(H,8,9,10);1-4H3;4-5H,1-3H3,(H,8,9)
• InChIKey: IXCAEWLECXFKTQ-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 194.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.49
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine?

The IUPAC name of 3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine (CID 158831423) is 3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine.

What is the SMILES notation for 3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine?

The canonical SMILES for 3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine is CC(C)(C)Cc1ccccn1.CC(C)(C)c1ccn[nH]1.Cc1cc(C(C)(C)C)n[nH]1.Cc1cc(CC(C)(C)C)no1.Cc1nc(C(C)(C)C)n[nH]1.Cc1nc(C(C)(C)C)no1.Cn1cc(CC(C)(C)C)cn1.

What is the InChIKey of 3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine?

The InChIKey is IXCAEWLECXFKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C9H16N2.C9H15NO.C8H14N2.C7H13N3.C7H12N2O.C7H12N2/c1-10(2,3)8-9-6-4-5-7-11-9;1-9(2,3)5-8-6-10-11(4)7-8;1-7-5-8(10-11-7)6-9(2,3)4;1-6-5-7(10-9-6)8(2,3)4;1-5-8-6(10-9-5)7(2,3)4;1-5-8-6(9-10-5)7(2,3)4;1-7(2,3)6-4-5-8-9-6/h4-7H,8H2,1-3H3;6-7H,5H2,1-4H3;5H,6H2,1-4H3;5H,1-4H3,(H,9,10);1-4H3,(H,8,9,10);1-4H3;4-5H,1-3H3,(H,8,9).

What are the key properties of 3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine?

3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine has a molecular weight of 996.49 g/mol, XLogP of 14.06, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-5-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-pyrazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;5-tert-butyl-1H-pyrazole;3-(2,2-dimethylpropyl)-5-methyl-1,2-oxazole;4-(2,2-dimethylpropyl)-1-methylpyrazole;2-(2,2-dimethylpropyl)pyridine is sourced from PubChem (CID 158831423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158831423 — identifiers, structure, computed properties (public domain)

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