1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one

C64H95N11OS2 — CID 158175621

About 1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one

1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 158175621) has the molecular formula C64H95N11OS2 and a molecular weight of 1098.67 g/mol. Its IUPAC name is 1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one
• PubChem CID: 158175621
• Molecular Formula: C64H95N11OS2
• Molecular Weight: 1098.67 g/mol
• Exact Mass: 1097.72
• IUPAC Name: 1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one
• SMILES: C#Cc1nc(C(C)(C)C)cs1.C#Cc1nccn1C(C)(C)C.C#Cc1nscc1C(C)(C)C.C=CC(=O)N1CCC(C(C)(C)C)C1.C=Cc1ccn(C(C)(C)C)n1.C=Cc1nccn1C(C)(C)C.Cc1ccn(C(C)(C)C)n1
• InChI: InChI=1S/C11H19NO.C9H14N2.C9H12N2.C9H14N2.2C9H11NS.C8H14N2/c1-5-10(13)12-7-6-9(8-12)11(2,3)4;2*1-5-8-10-6-7-11(8)9(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;1-5-8-7(6-11-10-8)9(2,3)4;1-7-5-6-10(9-7)8(2,3)4/h5,9H,1,6-8H2,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;2*1,6H,2-4H3;5-6H,1-4H3
• InChIKey: FXYSKOHWTXTQDU-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 117.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.67
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one?

The IUPAC name of 1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one (CID 158175621) is 1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one.

What is the SMILES notation for 1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one?

The canonical SMILES for 1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one is C#Cc1nc(C(C)(C)C)cs1.C#Cc1nccn1C(C)(C)C.C#Cc1nscc1C(C)(C)C.C=CC(=O)N1CCC(C(C)(C)C)C1.C=Cc1ccn(C(C)(C)C)n1.C=Cc1nccn1C(C)(C)C.Cc1ccn(C(C)(C)C)n1.

What is the InChIKey of 1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one?

The InChIKey is FXYSKOHWTXTQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C9H14N2.C9H12N2.C9H14N2.2C9H11NS.C8H14N2/c1-5-10(13)12-7-6-9(8-12)11(2,3)4;2*1-5-8-10-6-7-11(8)9(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;1-5-8-7(6-11-10-8)9(2,3)4;1-7-5-6-10(9-7)8(2,3)4/h5,9H,1,6-8H2,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;2*1,6H,2-4H3;5-6H,1-4H3.

What are the key properties of 1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one?

1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 1098.67 g/mol, XLogP of 15.04, 3 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-3-methylpyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 158175621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).