4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole

C26H45N5O — CID 162158293

IUPAC4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole
SMILESCc1nn(C)cc1C(C)(C)C.Cc1noc(C)c1C(C)(C)C.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C9H16N2.C9H15NO.C8H14N2/c1-7-8(9(2,3)4)6-11(5)10-7;1-6-8(9(3,4)5)7(2)11-10-6;1-8(2,3)7-5-9-10(4)6-7/h6H,1-5H3;1-5H3;5-6H,1-4H3
InChIKeyZMCWIBXAZNJCPP-UHFFFAOYSA-N
MW443.68 g/mol
LogP6.33
Rot. Bonds

About 4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole

4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole (PubChem CID 162158293) has the molecular formula C26H45N5O and a molecular weight of 443.68 g/mol. Its IUPAC name is 4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole.

Molecular Properties

Compound Name4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole
PubChem CID162158293
Molecular FormulaC26H45N5O
Molecular Weight443.68 g/mol
Exact Mass443.36
IUPAC Name4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole
SMILESCc1nn(C)cc1C(C)(C)C.Cc1noc(C)c1C(C)(C)C.Cn1cc(C(C)(C)C)cn1
InChIInChI=1S/C9H16N2.C9H15NO.C8H14N2/c1-7-8(9(2,3)4)6-11(5)10-7;1-6-8(9(3,4)5)7(2)11-10-6;1-8(2,3)7-5-9-10(4)6-7/h6H,1-5H3;1-5H3;5-6H,1-4H3
InChIKeyZMCWIBXAZNJCPP-UHFFFAOYSA-N
XLogP6.33
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole?
The IUPAC name of 4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole (CID 162158293) is 4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole.
What is the SMILES notation for 4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole?
The canonical SMILES for 4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole is Cc1nn(C)cc1C(C)(C)C.Cc1noc(C)c1C(C)(C)C.Cn1cc(C(C)(C)C)cn1.
What is the InChIKey of 4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole?
The InChIKey is ZMCWIBXAZNJCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C9H15NO.C8H14N2/c1-7-8(9(2,3)4)6-11(5)10-7;1-6-8(9(3,4)5)7(2)11-10-6;1-8(2,3)7-5-9-10(4)6-7/h6H,1-5H3;1-5H3;5-6H,1-4H3.
What are the key properties of 4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole?
4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole has a molecular weight of 443.68 g/mol, XLogP of 6.33, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,5-dimethyl-1,2-oxazole;4-tert-butyl-1,3-dimethylpyrazole;4-tert-butyl-1-methylpyrazole is sourced from PubChem (CID 162158293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).