1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole

C95H137N13O2S4 — CID 158927725

About 1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole

1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole (PubChem CID 158927725) has the molecular formula C95H137N13O2S4 and a molecular weight of 1621.50 g/mol. Its IUPAC name is 1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole.

Molecular Properties

• Compound Name: 1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole
• PubChem CID: 158927725
• Molecular Formula: C95H137N13O2S4
• Molecular Weight: 1621.50 g/mol
• Exact Mass: 1619.99
• IUPAC Name: 1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole
• SMILES: C#CC1=NCC=C1.C#Cc1cc(C(C)(C)C)sn1.C#Cc1ccn(C(C)(C)C)n1.C#Cc1ccn[nH]1.C#Cc1nc(C(C)(C)C)cs1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1ncc[nH]1.C#Cc1nscc1C(C)(C)C.C=CC(=O)N1CCC(C(C)(C)C)C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1CC=CC1=O
• InChI: InChI=1S/C11H19NO.C9H12N2.4C9H11NS.C8H13NO.C6H5N.2C5H4N2.3C5H12/c1-5-10(13)12-7-6-9(8-12)11(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;1-8(2,3)9-6-4-5-7(9)10;1-2-6-4-3-5-7-6;1-2-5-6-3-4-7-5;1-2-5-3-4-6-7-5;3*1-5(2,3)4/h5,9H,1,6-8H2,2-4H3;1,6-7H,2-4H3;4*1,6H,2-4H3;4-5H,6H2,1-3H3;1,3-4H,5H2;2*1,3-4H,(H,6,7);3*1-4H3
• InChIKey: JIQPHTOQRGKANJ-UHFFFAOYSA-N
• XLogP: 22.13
• TPSA: 179.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 1
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.50
LogP ≤ 5	22.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole?

The IUPAC name of 1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole (CID 158927725) is 1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole.

What is the SMILES notation for 1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole?

The canonical SMILES for 1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole is C#CC1=NCC=C1.C#Cc1cc(C(C)(C)C)sn1.C#Cc1ccn(C(C)(C)C)n1.C#Cc1ccn[nH]1.C#Cc1nc(C(C)(C)C)cs1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1ncc[nH]1.C#Cc1nscc1C(C)(C)C.C=CC(=O)N1CCC(C(C)(C)C)C1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1CC=CC1=O.

What is the InChIKey of 1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole?

The InChIKey is JIQPHTOQRGKANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C9H12N2.4C9H11NS.C8H13NO.C6H5N.2C5H4N2.3C5H12/c1-5-10(13)12-7-6-9(8-12)11(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;1-8(2,3)9-6-4-5-7(9)10;1-2-6-4-3-5-7-6;1-2-5-6-3-4-7-5;1-2-5-3-4-6-7-5;3*1-5(2,3)4/h5,9H,1,6-8H2,2-4H3;1,6-7H,2-4H3;4*1,6H,2-4H3;4-5H,6H2,1-3H3;1,3-4H,5H2;2*1,3-4H,(H,6,7);3*1-4H3.

What are the key properties of 1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole?

1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole has a molecular weight of 1621.50 g/mol, XLogP of 22.13, 1 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-ethynylpyrazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;tris(2,2-dimethylpropane);2-ethynyl-1H-imidazole;5-ethynyl-1H-pyrazole;5-ethynyl-2H-pyrrole is sourced from PubChem (CID 158927725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).