2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole

C29H48N6O — CID 163895745

IUPAC2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole
SMILESCC(C)(C)C1=CCC=N1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)n1cccn1
InChIInChI=1S/C8H13N.2C7H12N2.C7H11NO/c1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-8-4-5-9-6/h5-6H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);4-6H,1-3H3;4-5H,1-3H3
InChIKeyQFLJJJXTNUNEJI-UHFFFAOYSA-N
MW496.74 g/mol
LogP7.71
Rot. Bonds

About 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole

2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole (PubChem CID 163895745) has the molecular formula C29H48N6O and a molecular weight of 496.74 g/mol. Its IUPAC name is 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole.

Molecular Properties

Compound Name2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole
PubChem CID163895745
Molecular FormulaC29H48N6O
Molecular Weight496.74 g/mol
Exact Mass496.39
IUPAC Name2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole
SMILESCC(C)(C)C1=CCC=N1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)n1cccn1
InChIInChI=1S/C8H13N.2C7H12N2.C7H11NO/c1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-8-4-5-9-6/h5-6H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);4-6H,1-3H3;4-5H,1-3H3
InChIKeyQFLJJJXTNUNEJI-UHFFFAOYSA-N
XLogP7.71
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole?
The IUPAC name of 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole (CID 163895745) is 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole.
What is the SMILES notation for 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole?
The canonical SMILES for 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole is CC(C)(C)C1=CCC=N1.CC(C)(C)c1ncc[nH]1.CC(C)(C)c1ncco1.CC(C)(C)n1cccn1.
What is the InChIKey of 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole?
The InChIKey is QFLJJJXTNUNEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.2C7H12N2.C7H11NO/c1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-8-4-5-9-6;1-7(2,3)9-6-4-5-8-9;1-7(2,3)6-8-4-5-9-6/h5-6H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);4-6H,1-3H3;4-5H,1-3H3.
What are the key properties of 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole?
2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole has a molecular weight of 496.74 g/mol, XLogP of 7.71, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-imidazole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;5-tert-butyl-3H-pyrrole is sourced from PubChem (CID 163895745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).