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

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
• 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).