4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole

C24H42N6O2 — CID 160604238

IUPAC4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole
SMILESCCn1ncc(C(C)(C)C)c1C.Cc1nc(C(C)(C)C)no1.Cc1noc(C(C)(C)C)n1
InChIInChI=1S/C10H18N2.2C7H12N2O/c1-6-12-8(2)9(7-11-12)10(3,4)5;1-5-8-6(9-10-5)7(2,3)4;1-5-8-6(10-9-5)7(2,3)4/h7H,6H2,1-5H3;2*1-4H3
InChIKeyREQZCCDYMWQNSR-UHFFFAOYSA-N
MW446.64 g/mol
LogP5.86
Rot. Bonds1

About 4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole

4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole (PubChem CID 160604238) has the molecular formula C24H42N6O2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole
PubChem CID160604238
Molecular FormulaC24H42N6O2
Molecular Weight446.64 g/mol
Exact Mass446.34
IUPAC Name4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole
SMILESCCn1ncc(C(C)(C)C)c1C.Cc1nc(C(C)(C)C)no1.Cc1noc(C(C)(C)C)n1
InChIInChI=1S/C10H18N2.2C7H12N2O/c1-6-12-8(2)9(7-11-12)10(3,4)5;1-5-8-6(9-10-5)7(2,3)4;1-5-8-6(10-9-5)7(2,3)4/h7H,6H2,1-5H3;2*1-4H3
InChIKeyREQZCCDYMWQNSR-UHFFFAOYSA-N
XLogP5.86
TPSA95.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole (CID 160604238) is 4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole is CCn1ncc(C(C)(C)C)c1C.Cc1nc(C(C)(C)C)no1.Cc1noc(C(C)(C)C)n1.
What is the InChIKey of 4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole?
The InChIKey is REQZCCDYMWQNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2.2C7H12N2O/c1-6-12-8(2)9(7-11-12)10(3,4)5;1-5-8-6(9-10-5)7(2,3)4;1-5-8-6(10-9-5)7(2,3)4/h7H,6H2,1-5H3;2*1-4H3.
What are the key properties of 4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole?
4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole has a molecular weight of 446.64 g/mol, XLogP of 5.86, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-ethyl-5-methylpyrazole;3-tert-butyl-5-methyl-1,2,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 160604238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).