4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone

C₅₄H₅₆Cl₂N₂₀O₁₁ — CID 157288929

About 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone

4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone (PubChem CID 157288929) has the molecular formula C₅₄H₅₆Cl₂N₂₀O₁₁ and a molecular weight of 1232.08 g/mol. Its IUPAC name is 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone.

Molecular Properties

• Compound Name: 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone
• PubChem CID: 157288929
• Molecular Formula: C₅₄H₅₆Cl₂N₂₀O₁₁
• Molecular Weight: 1232.08 g/mol
• Exact Mass: 1230.38
• IUPAC Name: 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone
• SMILES: COc1ncnc(-c2cnn(C)c2C(=O)CO)c1C.Cc1cc(-c2cnn(C)c2C(=O)CO)nc(C)n1.Cc1cc(-c2cnn(C)c2C(=O)O)nc(C)n1.Cn1ncc(-c2ncncc2Cl)c1C(=O)CO.Cn1ncc(-c2ncncc2Cl)c1C(=O)O
• InChI: InChI=1S/C12H14N4O3.C12H14N4O2.C11H12N4O2.C10H9ClN4O2.C9H7ClN4O2/c1-7-10(13-6-14-12(7)19-3)8-4-15-16(2)11(8)9(18)5-17;1-7-4-10(15-8(2)14-7)9-5-13-16(3)12(9)11(18)6-17;1-6-4-9(14-7(2)13-6)8-5-12-15(3)10(8)11(16)17;1-15-10(8(17)4-16)6(2-14-15)9-7(11)3-12-5-13-9;1-14-8(9(15)16)5(2-13-14)7-6(10)3-11-4-12-7/h4,6,17H,5H2,1-3H3;4-5,17H,6H2,1-3H3;4-5H,1-3H3,(H,16,17);2-3,5,16H,4H2,1H3;2-4H,1H3,(H,15,16)
• InChIKey: BAOKMRWKABFONN-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 413.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1232.08
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone?

The IUPAC name of 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone (CID 157288929) is 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone.

What is the SMILES notation for 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone?

The canonical SMILES for 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone is COc1ncnc(-c2cnn(C)c2C(=O)CO)c1C.Cc1cc(-c2cnn(C)c2C(=O)CO)nc(C)n1.Cc1cc(-c2cnn(C)c2C(=O)O)nc(C)n1.Cn1ncc(-c2ncncc2Cl)c1C(=O)CO.Cn1ncc(-c2ncncc2Cl)c1C(=O)O.

What is the InChIKey of 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone?

The InChIKey is BAOKMRWKABFONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3.C12H14N4O2.C11H12N4O2.C10H9ClN4O2.C9H7ClN4O2/c1-7-10(13-6-14-12(7)19-3)8-4-15-16(2)11(8)9(18)5-17;1-7-4-10(15-8(2)14-7)9-5-13-16(3)12(9)11(18)6-17;1-6-4-9(14-7(2)13-6)8-5-12-15(3)10(8)11(16)17;1-15-10(8(17)4-16)6(2-14-15)9-7(11)3-12-5-13-9;1-14-8(9(15)16)5(2-13-14)7-6(10)3-11-4-12-7/h4,6,17H,5H2,1-3H3;4-5,17H,6H2,1-3H3;4-5H,1-3H3,(H,16,17);2-3,5,16H,4H2,1H3;2-4H,1H3,(H,15,16).

What are the key properties of 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone?

4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone has a molecular weight of 1232.08 g/mol, XLogP of 4.16, 14 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloropyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-chloropyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(2,6-dimethylpyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(6-methoxy-5-methylpyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone is sourced from PubChem (CID 157288929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157288929 — identifiers, structure, computed properties (public domain)

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