3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane

C86H150N14O — CID 158189317

IUPAC3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.Cn1ccc(C(C)(C)C)n1.Cn1nccc1C(C)(C)C
InChIInChI=1S/3C9H13N.C8H12N2.2C8H14N2.2C8H12N2.C7H11NO.6C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-5-6-10(4)9-7;1-8(2,3)7-5-6-9-10(7)4;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-8-4-5-9-6;6*1-2/h3*4-7H,1-3H3;4-6H,1-3H3;2*5-6H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3;6*1-2H3
InChIKeyFZNWMKFKPRWYKC-UHFFFAOYSA-N
MW1396.24 g/mol
LogP24.02
Rot. Bonds

About 3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane

3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane (PubChem CID 158189317) has the molecular formula C86H150N14O and a molecular weight of 1396.24 g/mol. Its IUPAC name is 3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane.

Molecular Properties

Compound Name3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane
PubChem CID158189317
Molecular FormulaC86H150N14O
Molecular Weight1396.24 g/mol
Exact Mass1395.21
IUPAC Name3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane
SMILESCC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.Cn1ccc(C(C)(C)C)n1.Cn1nccc1C(C)(C)C
InChIInChI=1S/3C9H13N.C8H12N2.2C8H14N2.2C8H12N2.C7H11NO.6C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-5-6-10(4)9-7;1-8(2,3)7-5-6-9-10(7)4;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-8-4-5-9-6;6*1-2/h3*4-7H,1-3H3;4-6H,1-3H3;2*5-6H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3;6*1-2H3
InChIKeyFZNWMKFKPRWYKC-UHFFFAOYSA-N
XLogP24.02
TPSA177.68 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001396.24
LogP ≤ 524.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane with MolForge

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Related Compounds

5-Tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-6-methylpyrazine;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyrimidine;2-tert-butyl-6-(trifluoromethyl)pyridine
CID 158499348
6-Tert-butyl-3-chloro-2-methylpyridine;2-tert-butyl-3,6-dimethylpyridine;6-tert-butyl-3-fluoro-2-methylpyridine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-4-methyl-1,3-oxazole;2-tert-butyl-6-methylpyrazine;3-tert-butyl-1-methylpyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;2-tert-butyl-6-(trideuteriomethyl)pyridine;2-tert-butyl-6-(trifluoromethyl)pyridine
CID 159674547
2-Tert-butyl-3,5-difluoropyridine;6-tert-butyl-3-fluoro-2-methylpyridine;2-tert-butyl-3-fluoro-6-(trifluoromethyl)pyridine;2-tert-butyl-6-(trifluoromethyl)pyridine;2,4-ditert-butyl-1,3-oxazole;2,5-ditert-butyl-1,3-oxazole;bis(2,4-ditert-butylpyridine);2,6-ditert-butylpyridine;2,4-ditert-butylpyrimidine
CID 164151296
2-[[2-[4-[6-(1-Methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazin-1-yl]pyrimidin-5-yl]methyl]-1,3-oxazole
CID 168264316
2-[[4-[2-[3-(1-Methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]methyl]-1,3-oxazole
CID 72944431
2-Tert-butyl-1,3,4-oxadiazole;3-tert-butyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3,4-thiadiazole
CID 157067700
N',N'-dimethyl-N-(5-pyridin-2-ylpyrazin-2-yl)ethane-1,2-diamine;N',N'-dimethyl-N-(5-pyridin-2-ylpyrazin-2-yl)propane-1,3-diamine;N-(1,3-oxazol-2-ylmethyl)-5-pyridin-2-ylpyrazin-2-amine;N-(2-piperidin-1-ylethyl)-5-pyridin-2-ylpyrazin-2-amine;N-(3-piperidin-1-ylpropyl)-5-pyridin-2-ylpyrazin-2-amine;5-pyridin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrazin-2-amine;5-pyridin-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazin-2-amine;N,N,N'-trimethyl-N'-(5-pyridin-2-ylpyrazin-2-yl)ethane-1,2-diamine;N,N,N'-trimethyl-N'-(5-pyridin-2-ylpyrazin-2-yl)propane-1,3-diamine
CID 157093339
1-Tert-butyl-2-cyclopropylpyrrole;2-tert-butyl-1,5-dimethylimidazole;1-tert-butyl-2-ethylpyrrole;2-tert-butyl-3-fluoropyridine;1-tert-butylimidazole;1-tert-butyl-2-isocyanopyrrole;5-tert-butyl-2-methoxypyrimidine;4-tert-butyl-1-methylidene-1,4-thiazinane 1-oxide;2-tert-butyl-1-methylimidazole;2-tert-butyl-5-methylpyridine;2-tert-butyl-6-methylpyridine;5-tert-butyl-2-methylpyridine;5-tert-butyl-2-methylpyrimidine;1-tert-butyl-2-methylpyrrole;2-tert-butyl-1-methylpyrrole;2-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;2-tert-butylpyridine;1-tert-butylpyrrole
CID 157106362
3-methylpyridine;2-(2,3,3-trimethylbutan-2-yl)-1H-imidazole;2-(2,3,3-trimethylbutan-2-yl)-1,3-oxazole;2-(2,3,3-trimethylbutan-2-yl)pyrazine;3-(2,3,3-trimethylbutan-2-yl)pyridazine;4-(2,3,3-trimethylbutan-2-yl)pyridazine;2-(2,3,3-trimethylbutan-2-yl)pyridine;4-(2,3,3-trimethylbutan-2-yl)pyridine;2-(2,3,3-trimethylbutan-2-yl)pyrimidine;4-(2,3,3-trimethylbutan-2-yl)pyrimidine;2-(2,3,3-trimethylbutan-2-yl)-1,3-thiazole
CID 157170447
2,2-Dimethylpropylbenzene;4-(2,2-dimethylpropyl)-1,2-difluorobenzene;1-(2,2-dimethylpropyl)-4-fluorobenzene;2-(2,2-dimethylpropyl)-3-fluoropyridine;3-(2,2-dimethylpropyl)-5-fluoropyridine;2-(2,2-dimethylpropyl)-6-methylpyrazine;2-(2,2-dimethylpropyl)-6-methylpyridine;3-(2,2-dimethylpropyl)-2-methylpyridine;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)pyrazine;3-(2,2-dimethylpropyl)pyridazine;2-(2,2-dimethylpropyl)pyridine;3-(2,2-dimethylpropyl)pyridine;4-(2,2-dimethylpropyl)pyridine;2-(2,2-dimethylpropyl)pyrimidine;4-(2,2-dimethylpropyl)pyrimidine;5-(2,2-dimethylpropyl)-1,3-thiazole
CID 157566330
Tert-butylbenzene;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;ethane
CID 157698182
CID 157712262
CID 157712262

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane?
The IUPAC name of 3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane (CID 158189317) is 3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane.
What is the SMILES notation for 3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane?
The canonical SMILES for 3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane is CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnccn1.CC(C)(C)c1cncnc1.CC(C)(C)c1ncccn1.CC(C)(C)c1ncco1.Cn1ccc(C(C)(C)C)n1.Cn1nccc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane?
The InChIKey is FZNWMKFKPRWYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H13N.C8H12N2.2C8H14N2.2C8H12N2.C7H11NO.6C2H6/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-9-6-10-5-7;1-8(2,3)7-5-6-10(4)9-7;1-8(2,3)7-5-6-9-10(7)4;1-8(2,3)7-6-9-4-5-10-7;1-8(2,3)7-9-5-4-6-10-7;1-7(2,3)6-8-4-5-9-6;6*1-2/h3*4-7H,1-3H3;4-6H,1-3H3;2*5-6H,1-4H3;2*4-6H,1-3H3;4-5H,1-3H3;6*1-2H3.
What are the key properties of 3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane?
3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane has a molecular weight of 1396.24 g/mol, XLogP of 24.02, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methylpyrazole;5-tert-butyl-1-methylpyrazole;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;5-tert-butylpyrimidine;ethane is sourced from PubChem (CID 158189317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).