3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole

C32H58N6O — CID 159498966

IUPAC3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole
SMILESCC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/2C11H20N2.C10H18N2O/c1-10(2,3)9-7-12-13(8-9)11(4,5)6;1-10(2,3)9-7-8-13(12-9)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6/h2*7-8H,1-6H3;1-6H3
InChIKeyLZDIVHWJTHJBDE-UHFFFAOYSA-N
MW542.86 g/mol
LogP8.54
Rot. Bonds

About 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole

3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole (PubChem CID 159498966) has the molecular formula C32H58N6O and a molecular weight of 542.86 g/mol. Its IUPAC name is 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole.

Molecular Properties

Compound Name3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole
PubChem CID159498966
Molecular FormulaC32H58N6O
Molecular Weight542.86 g/mol
Exact Mass542.47
IUPAC Name3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole
SMILESCC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/2C11H20N2.C10H18N2O/c1-10(2,3)9-7-12-13(8-9)11(4,5)6;1-10(2,3)9-7-8-13(12-9)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6/h2*7-8H,1-6H3;1-6H3
InChIKeyLZDIVHWJTHJBDE-UHFFFAOYSA-N
XLogP8.54
TPSA74.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.86
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole?
The IUPAC name of 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole (CID 159498966) is 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole.
What is the SMILES notation for 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole?
The canonical SMILES for 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole is CC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1noc(C(C)(C)C)n1.
What is the InChIKey of 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole?
The InChIKey is LZDIVHWJTHJBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20N2.C10H18N2O/c1-10(2,3)9-7-12-13(8-9)11(4,5)6;1-10(2,3)9-7-8-13(12-9)11(4,5)6;1-9(2,3)7-11-8(13-12-7)10(4,5)6/h2*7-8H,1-6H3;1-6H3.
What are the key properties of 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole?
3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole has a molecular weight of 542.86 g/mol, XLogP of 8.54, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole is sourced from PubChem (CID 159498966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).