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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine

C46H51Cl5N10O4 — CID 161468980

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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine

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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine (PubChem CID 161468980) has the molecular formula C46H51Cl5N10O4 and a molecular weight of 985.24 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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine.

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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine
• PubChem CID: 161468980
• Molecular Formula: C46H51Cl5N10O4
• Molecular Weight: 985.24 g/mol
• Exact Mass: 982.25
• 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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine
• SMILES: COc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccnc(C)c4)c(Cl)c3C)CC2)ccc1Cl.Cc1cc(-c2n[nH]c(C)c2Cl)ccn1
• InChI: InChI=1S/C23H25Cl2N5O2.C13H16Cl2N2O2.C10H10ClN3/c1-15-12-17(6-7-26-15)23-22(25)16(2)30(27-23)14-21(31)29-10-8-28(9-11-29)18-4-5-19(24)20(13-18)32-3;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;1-6-5-8(3-4-12-6)10-9(11)7(2)13-14-10/h4-7,12-13H,8-11,14H2,1-3H3;2-3,8H,4-7,9H2,1H3;3-5H,1-2H3,(H,13,14)
• InChIKey: WCUWYTJVLCOXQC-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 137.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.24
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine?

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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine (CID 161468980) 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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine.

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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine?

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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine is COc1cc(N2CCN(C(=O)CCl)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccnc(C)c4)c(Cl)c3C)CC2)ccc1Cl.Cc1cc(-c2n[nH]c(C)c2Cl)ccn1.

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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine?

The InChIKey is WCUWYTJVLCOXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O2.C13H16Cl2N2O2.C10H10ClN3/c1-15-12-17(6-7-26-15)23-22(25)16(2)30(27-23)14-21(31)29-10-8-28(9-11-29)18-4-5-19(24)20(13-18)32-3;1-19-12-8-10(2-3-11(12)15)16-4-6-17(7-5-16)13(18)9-14;1-6-5-8(3-4-12-6)10-9(11)7(2)13-14-10/h4-7,12-13H,8-11,14H2,1-3H3;2-3,8H,4-7,9H2,1H3;3-5H,1-2H3,(H,13,14).

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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine?

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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine has a molecular weight of 985.24 g/mol, XLogP of 9.20, 9 rotatable bonds, 1 hydrogen bond donors, and 11 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-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine is sourced from PubChem (CID 161468980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).