4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one

C81H104N10O5S2 — CID 159064436

About 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one

4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one (PubChem CID 159064436) has the molecular formula C81H104N10O5S2 and a molecular weight of 1361.92 g/mol. Its IUPAC name is 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one
• PubChem CID: 159064436
• Molecular Formula: C81H104N10O5S2
• Molecular Weight: 1361.92 g/mol
• Exact Mass: 1360.76
• IUPAC Name: 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one
• SMILES: C#CC1=NCC(C(C)(C)C)=C1.C#Cc1cc(C(C)(C)C)on1.C#Cc1cc(C(C)(C)C)sn1.C#Cc1ccn(C(C)(C)C)n1.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)o1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nocc1C(C)(C)C.CC(C)(C)N1CC=CC1=O
• InChI: InChI=1S/C10H13N.C9H12N2.4C9H11NO.2C9H11NS.C8H13NO/c1-5-9-6-8(7-11-9)10(2,3)4;1-5-8-6-7-11(10-8)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-8(2,3)9-6-4-5-7(9)10/h1,6H,7H2,2-4H3;1,6-7H,2-4H3;6*1,6H,2-4H3;4-5H,6H2,1-3H3
• InChIKey: JYWLSMPYDLMKPO-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 180.39 Ų
• H-Bond Acceptors: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.92
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one?

The IUPAC name of 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one (CID 159064436) is 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one.

What is the SMILES notation for 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one?

The canonical SMILES for 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one is C#CC1=NCC(C(C)(C)C)=C1.C#Cc1cc(C(C)(C)C)on1.C#Cc1cc(C(C)(C)C)sn1.C#Cc1ccn(C(C)(C)C)n1.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)o1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nocc1C(C)(C)C.CC(C)(C)N1CC=CC1=O.

What is the InChIKey of 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one?

The InChIKey is JYWLSMPYDLMKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C9H12N2.4C9H11NO.2C9H11NS.C8H13NO/c1-5-9-6-8(7-11-9)10(2,3)4;1-5-8-6-7-11(10-8)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-8(2,3)9-6-4-5-7(9)10/h1,6H,7H2,2-4H3;1,6-7H,2-4H3;6*1,6H,2-4H3;4-5H,6H2,1-3H3.

What are the key properties of 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one?

4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one has a molecular weight of 1361.92 g/mol, XLogP of 17.51, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;1-tert-butyl-3-ethynylpyrazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one is sourced from PubChem (CID 159064436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).