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

C42H43Cl5F2N12O4 — CID 157078044

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

2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine (PubChem CID 157078044) has the molecular formula C42H43Cl5F2N12O4 and a molecular weight of 995.15 g/mol. Its IUPAC name is 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine.

Molecular Properties

• Compound Name: 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine
• PubChem CID: 157078044
• Molecular Formula: C42H43Cl5F2N12O4
• Molecular Weight: 995.15 g/mol
• Exact Mass: 992.19
• IUPAC Name: 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine
• SMILES: COc1cc(N2CCN(C(=O)CCl)CC2)c(F)cc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ncccn4)c(Cl)c3C)CC2)c(F)cc1Cl.Cc1[nH]nc(-c2ncccn2)c1Cl
• InChI: InChI=1S/C21H21Cl2FN6O2.C13H15Cl2FN2O2.C8H7ClN4/c1-13-19(23)20(21-25-4-3-5-26-21)27-30(13)12-18(31)29-8-6-28(7-9-29)16-11-17(32-2)14(22)10-15(16)24;1-20-12-7-11(10(16)6-9(12)15)17-2-4-18(5-3-17)13(19)8-14;1-5-6(9)7(13-12-5)8-10-3-2-4-11-8/h3-5,10-11H,6-9,12H2,1-2H3;6-7H,2-5,8H2,1H3;2-4H,1H3,(H,12,13)
• InChIKey: ADFAFJTVFIGXFW-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 163.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.15
LogP ≤ 5	7.66
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-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine?

The IUPAC name of 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine (CID 157078044) is 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine.

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

The canonical SMILES for 2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine is COc1cc(N2CCN(C(=O)CCl)CC2)c(F)cc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ncccn4)c(Cl)c3C)CC2)c(F)cc1Cl.Cc1[nH]nc(-c2ncccn2)c1Cl.

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

The InChIKey is ADFAFJTVFIGXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN6O2.C13H15Cl2FN2O2.C8H7ClN4/c1-13-19(23)20(21-25-4-3-5-26-21)27-30(13)12-18(31)29-8-6-28(7-9-29)16-11-17(32-2)14(22)10-15(16)24;1-20-12-7-11(10(16)6-9(12)15)17-2-4-18(5-3-17)13(19)8-14;1-5-6(9)7(13-12-5)8-10-3-2-4-11-8/h3-5,10-11H,6-9,12H2,1-2H3;6-7H,2-5,8H2,1H3;2-4H,1H3,(H,12,13).

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

2-chloro-1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine has a molecular weight of 995.15 g/mol, XLogP of 7.66, 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-2-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrimidin-2-ylpyrazol-1-yl)ethanone;2-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyrimidine is sourced from PubChem (CID 157078044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).