4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole

C32H55N7O — CID 159662353

IUPAC4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole
SMILESCc1cc(C(C)(C)C)on1.Cn1cc(C(C)(C)C)cn1.Cn1ccc(C(C)(C)C)n1.Cn1cnc(C(C)(C)C)c1
InChIInChI=1S/3C8H14N2.C8H13NO/c1-8(2,3)7-5-10(4)6-9-7;1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-5-6-10(4)9-7;1-6-5-7(10-9-6)8(2,3)4/h3*5-6H,1-4H3;5H,1-4H3
InChIKeyMSYZHHVLGPHBKY-UHFFFAOYSA-N
MW553.84 g/mol
LogP7.43
Rot. Bonds

About 4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole

4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole (PubChem CID 159662353) has the molecular formula C32H55N7O and a molecular weight of 553.84 g/mol. Its IUPAC name is 4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole.

Molecular Properties

Compound Name4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole
PubChem CID159662353
Molecular FormulaC32H55N7O
Molecular Weight553.84 g/mol
Exact Mass553.45
IUPAC Name4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole
SMILESCc1cc(C(C)(C)C)on1.Cn1cc(C(C)(C)C)cn1.Cn1ccc(C(C)(C)C)n1.Cn1cnc(C(C)(C)C)c1
InChIInChI=1S/3C8H14N2.C8H13NO/c1-8(2,3)7-5-10(4)6-9-7;1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-5-6-10(4)9-7;1-6-5-7(10-9-6)8(2,3)4/h3*5-6H,1-4H3;5H,1-4H3
InChIKeyMSYZHHVLGPHBKY-UHFFFAOYSA-N
XLogP7.43
TPSA79.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.84
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3,5-Dimethyl-4-[[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methyl]-1,2-oxazole
CID 97467082
3-Tert-butyl-1-methylpyrrole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole;4-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;5-tert-butyl-1-methyl-3-(trifluoromethyl)pyrazole;3-tert-butyl-1-methyl-2-(trifluoromethyl)pyrrole;3-tert-butyl-1-phenylpyrazole;1-tert-butyl-3-(trifluoromethyl)pyrazole;1,4-ditert-butylimidazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole
CID 165000668
4-Tert-butyl-3-(1,1-difluoroethyl)-1-methylpyrazole;5-tert-butyl-3-(1,1-difluoroethyl)-1-methylpyrazole;1-tert-butyl-3-(1,1-difluoroethyl)pyrazole;4-tert-butyl-1-methylpyrazole;3-tert-butyl-1-methyl-5-(trifluoromethyl)pyrazole;3-tert-butyl-1-methyl-2-(trifluoromethyl)pyrrole;3-tert-butyl-1-phenylpyrazole;1,4-ditert-butylimidazole;3,5-ditert-butyl-1,2-oxazole;1,3-ditert-butylpyrazole
CID 165007747
4-{[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-3,5-dimethylisoxazole
CID 50975243
3,5-dimethyl-4-[[3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,2-oxazole
CID 97471154
3,5-dimethyl-4-[[8-methyl-3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methyl]-1,2-oxazole
CID 131651842
3,5-Dimethyl-4-[[3-(2-methylpyrazol-3-yl)spiro[5,6-dihydropyrrolo[1,2-a]imidazole-7,4'-piperidine]-1'-yl]methyl]-1,2-oxazole
CID 155899621
3-[(2-Ethylimidazol-1-yl)methyl]-5-[2-(1-methylpyrazol-4-yl)ethynyl]-1,2-oxazole
CID 135386952
4-[(4-Imidazol-1-ylpyrazol-1-yl)methyl]-3,5-dimethyl-1,2-oxazole
CID 141361162
4-(azetidin-1-ylmethyl)-1-tert-butylpyrazole;1-(2-tert-butyl-4-fluoro-1H-imidazol-5-yl)-N-methylmethanamine;1-(1-tert-butyl-3-fluoropyrazol-4-yl)-N-methylmethanamine;4-tert-butyl-1-methylimidazole;4-tert-butyl-1-methyltriazole;1-(5-tert-butyl-1,2-oxazol-3-yl)-N-methylmethanamine;1-(1-tert-butylpyrazol-4-yl)-N,N-dimethylmethanamine;(1-tert-butylpyrazol-4-yl)methanamine;1-(1-tert-butylpyrazol-4-yl)-N-methylmethanamine;1-tert-butyl-4-[(2R)-pyrrolidin-2-yl]pyrazole;1-tert-butyl-4-[(2S)-pyrrolidin-2-yl]pyrazole;1-tert-butyl-4-[(2S)-pyrrolidin-2-yl]triazole;1-tert-butyl-4-[(2R)-pyrrolidin-2-yl]triazole;1-(1-tert-butyltriazol-4-yl)-N-methylmethanamine
CID 157098164
3,4-Dimethyl-5-propan-2-yl-1,2-oxazole;methane;1-methyl-2-propan-2-ylimidazole;1-methyl-5-propan-2-ylpyrazole;3-methyl-5-propan-2-yl-1,2-thiazole;3-propan-2-yl-1,2-oxazole
CID 157178042
1,4-Diethylimidazole;1,4-diethyltriazole;5-ethyl-3-methyl-4,5-dihydro-1,2-oxazole;5-ethyl-3-methyl-1,2-oxazole;methane
CID 157610237

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole?
The IUPAC name of 4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole (CID 159662353) is 4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole.
What is the SMILES notation for 4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole?
The canonical SMILES for 4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole is Cc1cc(C(C)(C)C)on1.Cn1cc(C(C)(C)C)cn1.Cn1ccc(C(C)(C)C)n1.Cn1cnc(C(C)(C)C)c1.
What is the InChIKey of 4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole?
The InChIKey is MSYZHHVLGPHBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H14N2.C8H13NO/c1-8(2,3)7-5-10(4)6-9-7;1-8(2,3)7-5-9-10(4)6-7;1-8(2,3)7-5-6-10(4)9-7;1-6-5-7(10-9-6)8(2,3)4/h3*5-6H,1-4H3;5H,1-4H3.
What are the key properties of 4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole?
4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole has a molecular weight of 553.84 g/mol, XLogP of 7.43, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methylimidazole;5-tert-butyl-3-methyl-1,2-oxazole;3-tert-butyl-1-methylpyrazole;4-tert-butyl-1-methylpyrazole is sourced from PubChem (CID 159662353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).