5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole

C71H101FN12OS2 — CID 161436328

About 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole

5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole (PubChem CID 161436328) has the molecular formula C71H101FN12OS2 and a molecular weight of 1221.80 g/mol. Its IUPAC name is 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole.

Molecular Properties

• Compound Name: 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole
• PubChem CID: 161436328
• Molecular Formula: C71H101FN12OS2
• Molecular Weight: 1221.80 g/mol
• Exact Mass: 1220.76
• IUPAC Name: 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole
• SMILES: C#Cc1ccn(C(C)(C)C)n1.C#Cc1nc(C(C)(C)C)cs1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nccn1C(C)(C)C.C=Cc1ccn(C(C)(C)C)n1.C=Cc1nccn1C(C)(C)C.CC(C)(C)C1CC=CC(=O)C1.CC(C)(C)n1ccc(F)n1
• InChI: InChI=1S/C10H16O.C9H14N2.C9H12N2.C9H14N2.C9H12N2.2C9H11NS.C7H11FN2/c1-10(2,3)8-5-4-6-9(11)7-8;2*1-5-8-10-6-7-11(8)9(2,3)4;2*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;1-7(2,3)10-5-4-6(8)9-10/h4,6,8H,5,7H2,1-3H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;2*1,6H,2-4H3;4-5H,1-3H3
• InChIKey: VYRPVTDEKGXSLY-UHFFFAOYSA-N
• XLogP: 16.99
• TPSA: 131.95 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.80
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole?

The IUPAC name of 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole (CID 161436328) is 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole.

What is the SMILES notation for 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole?

The canonical SMILES for 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole is C#Cc1ccn(C(C)(C)C)n1.C#Cc1nc(C(C)(C)C)cs1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nccn1C(C)(C)C.C=Cc1ccn(C(C)(C)C)n1.C=Cc1nccn1C(C)(C)C.CC(C)(C)C1CC=CC(=O)C1.CC(C)(C)n1ccc(F)n1.

What is the InChIKey of 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole?

The InChIKey is VYRPVTDEKGXSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C9H14N2.C9H12N2.C9H14N2.C9H12N2.2C9H11NS.C7H11FN2/c1-10(2,3)8-5-4-6-9(11)7-8;2*1-5-8-10-6-7-11(8)9(2,3)4;2*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;1-7(2,3)10-5-4-6(8)9-10/h4,6,8H,5,7H2,1-3H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;2*1,6H,2-4H3;4-5H,1-3H3.

What are the key properties of 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole?

5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole has a molecular weight of 1221.80 g/mol, XLogP of 16.99, 2 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butylcyclohex-2-en-1-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;1-tert-butyl-3-fluoropyrazole is sourced from PubChem (CID 161436328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).