1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole

C₆₂H₁₁₁N₇O₃ — CID 162057659

About 1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole

1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole (PubChem CID 162057659) has the molecular formula C₆₂H₁₁₁N₇O₃ and a molecular weight of 1002.62 g/mol. Its IUPAC name is 1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole.

Molecular Properties

• Compound Name: 1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole
• PubChem CID: 162057659
• Molecular Formula: C₆₂H₁₁₁N₇O₃
• Molecular Weight: 1002.62 g/mol
• Exact Mass: 1001.87
• IUPAC Name: 1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole
• SMILES: Cc1c(C(C)(C)C)nn(C(C)(C)C)c1C.Cc1c(C(C)(C)C)nn(C)c1C(C)(C)C.Cc1c(C(C)(C)C)noc1C(C)(C)C.Cc1nc(C(C)(C)C)oc1C(C)(C)C.Cc1oc(C(C)(C)C)nc1C(C)(C)C
• InChI: InChI=1S/2C13H24N2.3C12H21NO/c1-9-10(12(2,3)4)14-15(8)11(9)13(5,6)7;1-9-10(2)15(13(6,7)8)14-11(9)12(3,4)5;1-8-9(11(2,3)4)13-10(14-8)12(5,6)7;1-8-9(11(2,3)4)14-10(13-8)12(5,6)7;1-8-9(11(2,3)4)13-14-10(8)12(5,6)7/h2*1-8H3;3*1-7H3
• InChIKey: YZKBQNHCIBLBOS-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 113.73 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.62
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole?

The IUPAC name of 1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole (CID 162057659) is 1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole.

What is the SMILES notation for 1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole?

The canonical SMILES for 1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole is Cc1c(C(C)(C)C)nn(C(C)(C)C)c1C.Cc1c(C(C)(C)C)nn(C)c1C(C)(C)C.Cc1c(C(C)(C)C)noc1C(C)(C)C.Cc1nc(C(C)(C)C)oc1C(C)(C)C.Cc1oc(C(C)(C)C)nc1C(C)(C)C.

What is the InChIKey of 1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole?

The InChIKey is YZKBQNHCIBLBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H24N2.3C12H21NO/c1-9-10(12(2,3)4)14-15(8)11(9)13(5,6)7;1-9-10(2)15(13(6,7)8)14-11(9)12(3,4)5;1-8-9(11(2,3)4)13-10(14-8)12(5,6)7;1-8-9(11(2,3)4)14-10(13-8)12(5,6)7;1-8-9(11(2,3)4)13-14-10(8)12(5,6)7/h2*1-8H3;3*1-7H3.

What are the key properties of 1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole?

1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole has a molecular weight of 1002.62 g/mol, XLogP of 17.61, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-ditert-butyl-4,5-dimethylpyrazole;3,5-ditert-butyl-1,4-dimethylpyrazole;2,4-ditert-butyl-5-methyl-1,3-oxazole;2,5-ditert-butyl-4-methyl-1,3-oxazole;3,5-ditert-butyl-4-methyl-1,2-oxazole is sourced from PubChem (CID 162057659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162057659 — identifiers, structure, computed properties (public domain)

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