1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid

C53H61BN14O12S2 — CID 158188077

About 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid

1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid (PubChem CID 158188077) has the molecular formula C53H61BN14O12S2 and a molecular weight of 1161.10 g/mol. Its IUPAC name is 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid
• PubChem CID: 158188077
• Molecular Formula: C53H61BN14O12S2
• Molecular Weight: 1161.10 g/mol
• Exact Mass: 1160.41
• IUPAC Name: 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid
• SMILES: Cc1ccc(-c2cnn(C)c2C(=O)CO)nc1.Cc1ccc(-c2cnn(C)c2C(=O)O)nc1.Cc1csc(-c2cnn(C)c2C(=O)CO)n1.Cc1csc(-c2cnn(C)c2C(=O)O)n1.Cn1ncc(B2OCC(C)(C)CO2)c1C(=O)CO
• InChI: InChI=1S/C12H13N3O2.C11H17BN2O4.C11H11N3O2.C10H11N3O2S.C9H9N3O2S/c1-8-3-4-10(13-5-8)9-6-14-15(2)12(9)11(17)7-16;1-11(2)6-17-12(18-7-11)8-4-13-14(3)10(8)9(16)5-15;1-7-3-4-9(12-5-7)8-6-13-14(2)10(8)11(15)16;1-6-5-16-10(12-6)7-3-11-13(2)9(7)8(15)4-14;1-5-4-15-8(11-5)6-3-10-12(2)7(6)9(13)14/h3-6,16H,7H2,1-2H3;4,15H,5-7H2,1-3H3;3-6H,1-2H3,(H,15,16);3,5,14H,4H2,1-2H3;3-4H,1-2H3,(H,13,14)
• InChIKey: FZJVWXIHWFFZJQ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 345.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.10
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid?

The IUPAC name of 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid (CID 158188077) is 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid.

What is the SMILES notation for 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid?

The canonical SMILES for 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid is Cc1ccc(-c2cnn(C)c2C(=O)CO)nc1.Cc1ccc(-c2cnn(C)c2C(=O)O)nc1.Cc1csc(-c2cnn(C)c2C(=O)CO)n1.Cc1csc(-c2cnn(C)c2C(=O)O)n1.Cn1ncc(B2OCC(C)(C)CO2)c1C(=O)CO.

What is the InChIKey of 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid?

The InChIKey is FZJVWXIHWFFZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2.C11H17BN2O4.C11H11N3O2.C10H11N3O2S.C9H9N3O2S/c1-8-3-4-10(13-5-8)9-6-14-15(2)12(9)11(17)7-16;1-11(2)6-17-12(18-7-11)8-4-13-14(3)10(8)9(16)5-15;1-7-3-4-9(12-5-7)8-6-13-14(2)10(8)11(15)16;1-6-5-16-10(12-6)7-3-11-13(2)9(7)8(15)4-14;1-5-4-15-8(11-5)6-3-10-12(2)7(6)9(13)14/h3-6,16H,7H2,1-2H3;4,15H,5-7H2,1-3H3;3-6H,1-2H3,(H,15,16);3,5,14H,4H2,1-2H3;3-4H,1-2H3,(H,13,14).

What are the key properties of 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid?

1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid has a molecular weight of 1161.10 g/mol, XLogP of 4.39, 13 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[1-methyl-4-(5-methyl-2-pyridinyl)pyrazol-5-yl]ethanone;2-hydroxy-1-[1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazol-5-yl]ethanone;1-methyl-4-(5-methyl-2-pyridinyl)pyrazole-5-carboxylic acid;1-methyl-4-(4-methyl-1,3-thiazol-2-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 158188077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).