5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole
C98H162N26OS2 — CID 159711614
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole
SMILESCC(C)(C)c1cnccn1.CC(C)(C)c1cscn1.CC(C)c1ccc[nH]1.CC(C)c1nccs1.CC(C)n1cccn1.CC(C)n1ccnn1.CC(C)n1cncn1.CC(C)n1cnnc1.CC(C)n1nccn1.Cc1cccc(C(C)(C)C)n1.Cc1cnn(C)c1C(C)(C)C.Cc1noc(C)c1C(C)C.Cn1ccc(C(C)(C)C)c1.Cn1ccc(C(C)(C)C)n1
InChIInChI=1S/C10H15N.C9H16N2.C9H15N.C8H14N2.C8H12N2.C8H13NO.C7H11NS.C7H11N.C6H10N2.C6H9NS.4C5H9N3/c1-8-6-5-7-9(11-8)10(2,3)4;1-7-6-10-11(5)8(7)9(2,3)4;1-9(2,3)8-5-6-10(4)7-8;1-8(2,3)7-5-6-10(4)9-7;1-8(2,3)7-6-9-4-5-10-7;1-5(2)8-6(3)9-10-7(8)4;1-7(2,3)6-4-9-5-8-6;1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;1-5(2)6-7-3-4-8-6;1-5(2)8-3-6-7-4-8;1-5(2)8-4-6-3-7-8;1-5(2)8-4-3-6-7-8;1-5(2)8-6-3-4-7-8/h5-7H,1-4H3;6H,1-5H3;5-7H,1-4H3;5-6H,1-4H3;4-6H,1-3H3;5H,1-4H3;4-5H,1-3H3;3-6,8H,1-2H3;3-6H,1-2H3;5*3-5H,1-2H3
InChIKeyMYXHSQQNMWMURD-UHFFFAOYSA-N
MW1784.69 g/mol
LogP24.69
Rot. Bonds8
About 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole
5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole (PubChem CID 159711614) has the molecular formula C98H162N26OS2 and a molecular weight of 1784.69 g/mol. Its IUPAC name is 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole.
Molecular Properties
| Compound Name | 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole |
|---|---|
| PubChem CID | 159711614 |
| Molecular Formula | C98H162N26OS2 |
| Molecular Weight | 1784.69 g/mol |
| Exact Mass | 1783.29 |
| IUPAC Name | 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole |
| SMILES | CC(C)(C)c1cnccn1.CC(C)(C)c1cscn1.CC(C)c1ccc[nH]1.CC(C)c1nccs1.CC(C)n1cccn1.CC(C)n1ccnn1.CC(C)n1cncn1.CC(C)n1cnnc1.CC(C)n1nccn1.Cc1cccc(C(C)(C)C)n1.Cc1cnn(C)c1C(C)(C)C.Cc1noc(C)c1C(C)C.Cn1ccc(C(C)(C)C)c1.Cn1ccc(C(C)(C)C)n1 |
| InChI | InChI=1S/C10H15N.C9H16N2.C9H15N.C8H14N2.C8H12N2.C8H13NO.C7H11NS.C7H11N.C6H10N2.C6H9NS.4C5H9N3/c1-8-6-5-7-9(11-8)10(2,3)4;1-7-6-10-11(5)8(7)9(2,3)4;1-9(2,3)8-5-6-10(4)7-8;1-8(2,3)7-5-6-10(4)9-7;1-8(2,3)7-6-9-4-5-10-7;1-5(2)8-6(3)9-10-7(8)4;1-7(2,3)6-4-9-5-8-6;1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;1-5(2)6-7-3-4-8-6;1-5(2)8-3-6-7-4-8;1-5(2)8-4-6-3-7-8;1-5(2)8-4-3-6-7-8;1-5(2)8-6-3-4-7-8/h5-7H,1-4H3;6H,1-5H3;5-7H,1-4H3;5-6H,1-4H3;4-6H,1-3H3;5H,1-4H3;4-5H,1-3H3;3-6,8H,1-2H3;3-6H,1-2H3;5*3-5H,1-2H3 |
| InChIKey | MYXHSQQNMWMURD-UHFFFAOYSA-N |
| XLogP | 24.69 |
| TPSA | 287.50 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 127 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1784.69 |
| LogP ≤ 5 | 24.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 28 |
Frequently Asked Questions
What is the IUPAC name of 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole (CID 159711614) is 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole is CC(C)(C)c1cnccn1.CC(C)(C)c1cscn1.CC(C)c1ccc[nH]1.CC(C)c1nccs1.CC(C)n1cccn1.CC(C)n1ccnn1.CC(C)n1cncn1.CC(C)n1cnnc1.CC(C)n1nccn1.Cc1cccc(C(C)(C)C)n1.Cc1cnn(C)c1C(C)(C)C.Cc1noc(C)c1C(C)C.Cn1ccc(C(C)(C)C)c1.Cn1ccc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole?
The InChIKey is MYXHSQQNMWMURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C9H16N2.C9H15N.C8H14N2.C8H12N2.C8H13NO.C7H11NS.C7H11N.C6H10N2.C6H9NS.4C5H9N3/c1-8-6-5-7-9(11-8)10(2,3)4;1-7-6-10-11(5)8(7)9(2,3)4;1-9(2,3)8-5-6-10(4)7-8;1-8(2,3)7-5-6-10(4)9-7;1-8(2,3)7-6-9-4-5-10-7;1-5(2)8-6(3)9-10-7(8)4;1-7(2,3)6-4-9-5-8-6;1-6(2)7-4-3-5-8-7;1-6(2)8-5-3-4-7-8;1-5(2)6-7-3-4-8-6;1-5(2)8-3-6-7-4-8;1-5(2)8-4-6-3-7-8;1-5(2)8-4-3-6-7-8;1-5(2)8-6-3-4-7-8/h5-7H,1-4H3;6H,1-5H3;5-7H,1-4H3;5-6H,1-4H3;4-6H,1-3H3;5H,1-4H3;4-5H,1-3H3;3-6,8H,1-2H3;3-6H,1-2H3;5*3-5H,1-2H3.
What are the key properties of 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole?
5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole has a molecular weight of 1784.69 g/mol, XLogP of 24.69, 8 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,4-dimethylpyrazole;3-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-1-methylpyrrole;2-tert-butylpyrazine;4-tert-butyl-1,3-thiazole;3,5-dimethyl-4-propan-2-yl-1,2-oxazole;1-propan-2-ylpyrazole;2-propan-2-yl-1H-pyrrole;2-propan-2-yl-1,3-thiazole;1-propan-2-yltriazole;1-propan-2-yl-1,2,4-triazole;2-propan-2-yltriazole;4-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 159711614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159711614 — identifiers, structure, computed properties (public domain)
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