2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole
C75H102N12O4 — CID 157068312
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole
SMILESC#Cc1[nH]ncc1C(C)(C)C.C#Cc1cc(C(C)(C)C)n(C)n1.C#Cc1nc(C(C)(C)C)cn1C.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)[nH]1.C#Cc1nn(C)cc1C(C)(C)C.C#Cc1nocc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)O1
InChIInChI=1S/3C10H14N2.2C9H12N2.2C9H11NO.C9H14O2/c1-6-9-11-8(7-12(9)5)10(2,3)4;1-6-9-8(10(2,3)4)7-12(5)11-9;1-6-8-7-9(10(2,3)4)12(5)11-8;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-10-11-8)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h3*1,7H,2-5H3;2*1,6H,2-4H3,(H,10,11);2*1,6H,2-4H3;4,6-7H,5H2,1-3H3
InChIKeyACDDDGKJEZSULQ-UHFFFAOYSA-N
MW1235.72 g/mol
LogP14.28
Rot. Bonds
About 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole
2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole (PubChem CID 157068312) has the molecular formula C75H102N12O4 and a molecular weight of 1235.72 g/mol. Its IUPAC name is 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole.
Molecular Properties
| Compound Name | 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole |
|---|---|
| PubChem CID | 157068312 |
| Molecular Formula | C75H102N12O4 |
| Molecular Weight | 1235.72 g/mol |
| Exact Mass | 1234.81 |
| IUPAC Name | 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole |
| SMILES | C#Cc1[nH]ncc1C(C)(C)C.C#Cc1cc(C(C)(C)C)n(C)n1.C#Cc1nc(C(C)(C)C)cn1C.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)[nH]1.C#Cc1nn(C)cc1C(C)(C)C.C#Cc1nocc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)O1 |
| InChI | InChI=1S/3C10H14N2.2C9H12N2.2C9H11NO.C9H14O2/c1-6-9-11-8(7-12(9)5)10(2,3)4;1-6-9-8(10(2,3)4)7-12(5)11-9;1-6-8-7-9(10(2,3)4)12(5)11-8;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-10-11-8)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h3*1,7H,2-5H3;2*1,6H,2-4H3,(H,10,11);2*1,6H,2-4H3;4,6-7H,5H2,1-3H3 |
| InChIKey | ACDDDGKJEZSULQ-UHFFFAOYSA-N |
| XLogP | 14.28 |
| TPSA | 189.18 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | |
| Heavy Atoms | 91 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1235.72 |
| LogP ≤ 5 | 14.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole?
The IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole (CID 157068312) is 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole.
What is the SMILES notation for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole?
The canonical SMILES for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole is C#Cc1[nH]ncc1C(C)(C)C.C#Cc1cc(C(C)(C)C)n(C)n1.C#Cc1nc(C(C)(C)C)cn1C.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)[nH]1.C#Cc1nn(C)cc1C(C)(C)C.C#Cc1nocc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)O1.
What is the InChIKey of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole?
The InChIKey is ACDDDGKJEZSULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H14N2.2C9H12N2.2C9H11NO.C9H14O2/c1-6-9-11-8(7-12(9)5)10(2,3)4;1-6-9-8(10(2,3)4)7-12(5)11-9;1-6-8-7-9(10(2,3)4)12(5)11-8;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-10-11-8)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h3*1,7H,2-5H3;2*1,6H,2-4H3,(H,10,11);2*1,6H,2-4H3;4,6-7H,5H2,1-3H3.
What are the key properties of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole?
2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole has a molecular weight of 1235.72 g/mol, XLogP of 14.28, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1-methylimidazole;4-tert-butyl-3-ethynyl-1-methylpyrazole;5-tert-butyl-3-ethynyl-1-methylpyrazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-5-ethynyl-1H-pyrazole is sourced from PubChem (CID 157068312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157068312 — identifiers, structure, computed properties (public domain)
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