2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine

C₄₂H₄₅Cl₅N₁₂O₄ — CID 157055078

About 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine

2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine (PubChem CID 157055078) has the molecular formula C₄₂H₄₅Cl₅N₁₂O₄ and a molecular weight of 959.17 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine.

Molecular Properties

• Compound Name: 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine
• PubChem CID: 157055078
• Molecular Formula: C₄₂H₄₅Cl₅N₁₂O₄
• Molecular Weight: 959.17 g/mol
• Exact Mass: 956.21
• IUPAC Name: 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine
• SMILES: COc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccncn4)c(Cl)c3C)CC2)ccc1Cl.Cc1[nH]nc(-c2ccncn2)c1Cl
• InChI: InChI=1S/C21H22Cl2N6O2.C13H16Cl2N2O2.C8H7ClN4/c1-14-20(23)21(17-5-6-24-13-25-17)26-29(14)12-19(30)28-9-7-27(8-10-28)15-3-4-16(22)18(11-15)31-2;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;1-5-7(9)8(13-12-5)6-2-3-10-4-11-6/h3-6,11,13H,7-10,12H2,1-2H3;2-3,8H,4-7,9H2,1H3;2-4H,1H3,(H,12,13)
• InChIKey: AAQRZUUFPWUQMO-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 163.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.17
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine?

The IUPAC name of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine (CID 157055078) is 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine.

What is the SMILES notation for 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine?

The canonical SMILES for 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine is COc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccncn4)c(Cl)c3C)CC2)ccc1Cl.Cc1[nH]nc(-c2ccncn2)c1Cl.

What is the InChIKey of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine?

The InChIKey is AAQRZUUFPWUQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N6O2.C13H16Cl2N2O2.C8H7ClN4/c1-14-20(23)21(17-5-6-24-13-25-17)26-29(14)12-19(30)28-9-7-27(8-10-28)15-3-4-16(22)18(11-15)31-2;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;1-5-7(9)8(13-12-5)6-2-3-10-4-11-6/h3-6,11,13H,7-10,12H2,1-2H3;2-3,8H,4-7,9H2,1H3;2-4H,1H3,(H,12,13).

What are the key properties of 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine?

2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine has a molecular weight of 959.17 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-4-ylpyrazol-1-yl)ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine is sourced from PubChem (CID 157055078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157055078 — identifiers, structure, computed properties (public domain)

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