2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone

C36H40Cl4IN11O4 — CID 161106731

About 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone

2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone (PubChem CID 161106731) has the molecular formula C36H40Cl4IN11O4 and a molecular weight of 959.50 g/mol. Its IUPAC name is 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone
• PubChem CID: 161106731
• Molecular Formula: C36H40Cl4IN11O4
• Molecular Weight: 959.50 g/mol
• Exact Mass: 957.11
• IUPAC Name: 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone
• SMILES: COc1cc(N2CCN(C(=O)Cn3nc(-n4ccnn4)c(Cl)c3C)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(I)c(Cl)c3C)CC2)ccc1Cl
• InChI: InChI=1S/C19H21Cl2N7O2.C17H19Cl2IN4O2/c1-13-18(21)19(27-6-5-22-24-27)23-28(13)12-17(29)26-9-7-25(8-10-26)14-3-4-15(20)16(11-14)30-2;1-11-16(19)17(20)21-24(11)10-15(25)23-7-5-22(6-8-23)12-3-4-13(18)14(9-12)26-2/h3-6,11H,7-10,12H2,1-2H3;3-4,9H,5-8,10H2,1-2H3
• InChIKey: UJDMCEKLBSTNNF-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 131.91 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.50
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone?

The IUPAC name of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone (CID 161106731) is 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone?

The canonical SMILES for 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-n4ccnn4)c(Cl)c3C)CC2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(I)c(Cl)c3C)CC2)ccc1Cl.

What is the InChIKey of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone?

The InChIKey is UJDMCEKLBSTNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N7O2.C17H19Cl2IN4O2/c1-13-18(21)19(27-6-5-22-24-27)23-28(13)12-17(29)26-9-7-25(8-10-26)14-3-4-15(20)16(11-14)30-2;1-11-16(19)17(20)21-24(11)10-15(25)23-7-5-22(6-8-23)12-3-4-13(18)14(9-12)26-2/h3-6,11H,7-10,12H2,1-2H3;3-4,9H,5-8,10H2,1-2H3.

What are the key properties of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone?

2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone has a molecular weight of 959.50 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-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-(triazol-1-yl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 161106731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).