5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole)

C59H106N12 — CID 157183598

About 5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole)

5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole) (PubChem CID 157183598) has the molecular formula C59H106N12 and a molecular weight of 983.58 g/mol. Its IUPAC name is 5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole).

Molecular Properties

• Compound Name: 5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole)
• PubChem CID: 157183598
• Molecular Formula: C59H106N12
• Molecular Weight: 983.58 g/mol
• Exact Mass: 982.87
• IUPAC Name: 5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole)
• SMILES: Cc1c(C(C)(C)C)nn(C)c1C.Cc1cnn(C)c1C(C)(C)C.Cc1nc(C(C)(C)C)c(C)n1C.Cc1nc(C)n(C)c1C(C)(C)C.Cc1nn(C)c(C)c1C(C)(C)C.Cc1nn(C)c(C)c1C(C)(C)C
• InChI: InChI=1S/5C10H18N2.C9H16N2/c1-7-9(10(3,4)5)11-8(2)12(7)6;1-7-9(10(3,4)5)12(6)8(2)11-7;2*1-7-9(10(3,4)5)8(2)12(6)11-7;1-7-8(2)12(6)11-9(7)10(3,4)5;1-7-6-10-11(5)8(7)9(2,3)4/h5*1-6H3;6H,1-5H3
• InChIKey: AOVTULHSUCZPIK-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	983.58
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole)?

The IUPAC name of 5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole) (CID 157183598) is 5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole).

What is the SMILES notation for 5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole)?

The canonical SMILES for 5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole) is Cc1c(C(C)(C)C)nn(C)c1C.Cc1cnn(C)c1C(C)(C)C.Cc1nc(C(C)(C)C)c(C)n1C.Cc1nc(C)n(C)c1C(C)(C)C.Cc1nn(C)c(C)c1C(C)(C)C.Cc1nn(C)c(C)c1C(C)(C)C.

What is the InChIKey of 5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole)?

The InChIKey is AOVTULHSUCZPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/5C10H18N2.C9H16N2/c1-7-9(10(3,4)5)11-8(2)12(7)6;1-7-9(10(3,4)5)12(6)8(2)11-7;2*1-7-9(10(3,4)5)8(2)12(6)11-7;1-7-8(2)12(6)11-9(7)10(3,4)5;1-7-6-10-11(5)8(7)9(2,3)4/h5*1-6H3;6H,1-5H3.

What are the key properties of 5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole)?

5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole) has a molecular weight of 983.58 g/mol, XLogP of 13.70, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1,4-dimethylpyrazole;4-tert-butyl-1,2,5-trimethylimidazole;5-tert-butyl-1,2,4-trimethylimidazole;3-tert-butyl-1,4,5-trimethylpyrazole;bis(4-tert-butyl-1,3,5-trimethylpyrazole) is sourced from PubChem (CID 157183598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).