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;methane

C43H47Cl5F2N12O4 — CID 159004618

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;methane

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;methane (PubChem CID 159004618) has the molecular formula C43H47Cl5F2N12O4 and a molecular weight of 1011.19 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;methane.

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;methane
• PubChem CID: 159004618
• Molecular Formula: C43H47Cl5F2N12O4
• Molecular Weight: 1011.19 g/mol
• Exact Mass: 1008.23
• 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;methane
• SMILES: C.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.CH4/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);1H4
• InChIKey: JRTNKLJMQQYZNX-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 163.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.19
LogP ≤ 5	8.29
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;methane?

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;methane (CID 159004618) 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;methane.

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;methane?

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;methane is C.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;methane?

The InChIKey is JRTNKLJMQQYZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2FN6O2.C13H15Cl2FN2O2.C8H7ClN4.CH4/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);1H4.

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;methane?

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;methane has a molecular weight of 1011.19 g/mol, XLogP of 8.29, 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;methane is sourced from PubChem (CID 159004618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).