5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole

C22H38N6 — CID 167703966

IUPAC5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole
SMILESCC(C)(C)c1ccn[nH]1.CC(C)(C)c1cnc[nH]1.Cn1ccnc1C(C)(C)C
InChIInChI=1S/C8H14N2.2C7H12N2/c1-8(2,3)7-9-5-6-10(7)4;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-5-8-9-6/h5-6H,1-4H3;2*4-5H,1-3H3,(H,8,9)
InChIKeyYVAAEYWKJKLVNY-UHFFFAOYSA-N
MW386.59 g/mol
LogP5.13
Rot. Bonds

About 5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole

5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole (PubChem CID 167703966) has the molecular formula C22H38N6 and a molecular weight of 386.59 g/mol. Its IUPAC name is 5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole.

Molecular Properties

Compound Name5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole
PubChem CID167703966
Molecular FormulaC22H38N6
Molecular Weight386.59 g/mol
Exact Mass386.32
IUPAC Name5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole
SMILESCC(C)(C)c1ccn[nH]1.CC(C)(C)c1cnc[nH]1.Cn1ccnc1C(C)(C)C
InChIInChI=1S/C8H14N2.2C7H12N2/c1-8(2,3)7-9-5-6-10(7)4;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-5-8-9-6/h5-6H,1-4H3;2*4-5H,1-3H3,(H,8,9)
InChIKeyYVAAEYWKJKLVNY-UHFFFAOYSA-N
XLogP5.13
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.59
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

copper;tetrakis(5-tert-butyl-1H-pyrazole);dibromide
CID 139058362
potassium;5-tert-butyl-1H-imidazole;carbanide;methane
CID 162271210
3,3-dimethyl-2-(1-methylimidazol-2-yl)butan-2-ol
CID 14531586
2,8-bis(1-methylimidazol-2-yl)nonane-2,8-diol
CID 14040391
[4-[hydroxy-bis(1-methylimidazol-2-yl)methyl]phenyl]-bis(1-methylimidazol-2-yl)methanol
CID 101095926
4-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyrazole;methane;5-propan-2-yl-1H-pyrazole
CID 161348685
4-(1-methylimidazol-2-yl)heptan-4-ol
CID 114865853
1-methylimidazole;5-methyl-1H-imidazole
CID 70518554
2,2,2-tris(1-methylimidazol-2-yl)acetaldehyde
CID 71676654
2-(1-methylimidazol-2-yl)heptan-2-ol
CID 80558802
1-(1-methylimidazol-2-yl)-1-(2-methylphenyl)ethanol
CID 63975146
3-tert-butyl-4-methyl-5-(1-methylimidazol-2-yl)-1,2,4-triazole
CID 59539739

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole?
The IUPAC name of 5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole (CID 167703966) is 5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole.
What is the SMILES notation for 5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole?
The canonical SMILES for 5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole is CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cnc[nH]1.Cn1ccnc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole?
The InChIKey is YVAAEYWKJKLVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.2C7H12N2/c1-8(2,3)7-9-5-6-10(7)4;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-4-5-8-9-6/h5-6H,1-4H3;2*4-5H,1-3H3,(H,8,9).
What are the key properties of 5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole?
5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole has a molecular weight of 386.59 g/mol, XLogP of 5.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-imidazole;2-tert-butyl-1-methylimidazole;5-tert-butyl-1H-pyrazole is sourced from PubChem (CID 167703966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).