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

C54H98N10O — CID 158248186

IUPAC3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole)
SMILESCC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/4C11H20N2.C10H18N2O/c2*1-10(2,3)9-7-12-13(8-9)11(4,5)6;2*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/h4*7-8H,1-6H3;1-6H3
InChIKeyGGJRJBVBVXPWKN-UHFFFAOYSA-N
MW903.45 g/mol
LogP14.41
Rot. Bonds

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

3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole) (PubChem CID 158248186) has the molecular formula C54H98N10O and a molecular weight of 903.45 g/mol. Its IUPAC name is 3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole).

Molecular Properties

Compound Name3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole)
PubChem CID158248186
Molecular FormulaC54H98N10O
Molecular Weight903.45 g/mol
Exact Mass902.79
IUPAC Name3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole)
SMILESCC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1cnn(C(C)(C)C)c1.CC(C)(C)c1noc(C(C)(C)C)n1
InChIInChI=1S/4C11H20N2.C10H18N2O/c2*1-10(2,3)9-7-12-13(8-9)11(4,5)6;2*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/h4*7-8H,1-6H3;1-6H3
InChIKeyGGJRJBVBVXPWKN-UHFFFAOYSA-N
XLogP14.41
TPSA110.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.45
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

3,5-Dimethyl-1,4-di(propan-2-yl)pyrazole;2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(1,3-di(propan-2-yl)pyrazole);ethane;1-methyl-2,4-di(propan-2-yl)imidazole;4-methyl-3,5-di(propan-2-yl)-1,2,4-triazole;tris(2-methylpropane);2-methyl-1-propan-2-ylimidazole;1-propan-2-ylimidazole;1-propan-2-yltriazole
CID 157070346
Methane;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrrole;2-methyl-5-propan-2-yltetrazole
CID 157241978
3,5-Ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole
CID 157264768
5-Methyl-3-propan-2-yl-1,2,4-oxadiazole;1-methyl-3-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole;1-methyl-3-propan-2-ylpyrrole;2-methyl-5-propan-2-yltetrazole
CID 157645114
1,4-Ditert-butylimidazole;2,5-ditert-butyl-1,3,4-oxadiazole;bis(3,5-ditert-butyl-1,2,4-oxadiazole);1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;1,4-ditert-butyltriazole;2,4-ditert-butyltriazole;methane
CID 158196696
3,5-Dimethyl-1,4-di(propan-2-yl)pyrazole;2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2,4-oxadiazole;bis(1,3-di(propan-2-yl)pyrazole);ethane;1-methyl-2,4-di(propan-2-yl)imidazole;4-methyl-3,5-di(propan-2-yl)-1,2,4-triazole;bis(2-methylpropane);2-methyl-1-propan-2-ylimidazole;1-propan-2-yltriazole
CID 158761444
1,4-Dimethylimidazole;3,5-dimethyl-1,2,4-oxadiazole;1,4-dimethylpyrazole;1,3,4,5-tetramethylpyrazole;bis(1,3,5-trimethylpyrazole);bis(1,3,5-trimethyl-1,2,4-triazole)
CID 159189858
3,5-Ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole
CID 159498966
4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-2H-tetrazole;4-tert-butyl-2H-triazole;3,5-ditert-butyl-1,2,4-oxadiazole;tetrakis(2-methylpropane)
CID 160088999
4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;bis(2-methylpropane)
CID 160298219
4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-2H-tetrazole;4-tert-butyl-2H-triazole;2,5-ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;1,3-ditert-butylpyrazole;1,4-ditert-butylpyrazole;tetrakis(2-methylpropane)
CID 160617699
2,5-Ditert-butyl-1,3,4-oxadiazole;3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole);2,5-ditert-butyltetrazole;1,4-ditert-butyltriazole
CID 161327124

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole)?
The IUPAC name of 3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole) (CID 158248186) is 3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole).
What is the SMILES notation for 3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole)?
The canonical SMILES for 3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole) is CC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1ccn(C(C)(C)C)n1.CC(C)(C)c1cnn(C(C)(C)C)c1.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;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole)?
The InChIKey is GGJRJBVBVXPWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C11H20N2.C10H18N2O/c2*1-10(2,3)9-7-12-13(8-9)11(4,5)6;2*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/h4*7-8H,1-6H3;1-6H3.
What are the key properties of 3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole)?
3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole) has a molecular weight of 903.45 g/mol, XLogP of 14.41, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1,2,4-oxadiazole;bis(1,3-ditert-butylpyrazole);bis(1,4-ditert-butylpyrazole) is sourced from PubChem (CID 158248186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).