2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(triazol-1-yl)pyrazol-1-yl]ethanone

C38H44Cl4IN11O4 — CID 159132445

About 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-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-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(triazol-1-yl)pyrazol-1-yl]ethanone (PubChem CID 159132445) has the molecular formula C38H44Cl4IN11O4 and a molecular weight of 987.56 g/mol. Its IUPAC name is 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-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-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(triazol-1-yl)pyrazol-1-yl]ethanone
• PubChem CID: 159132445
• Molecular Formula: C38H44Cl4IN11O4
• Molecular Weight: 987.56 g/mol
• Exact Mass: 985.14
• IUPAC Name: 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-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)[C@@H](C)C2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(I)c(Cl)c3C)[C@@H](C)C2)ccc1Cl
• InChI: InChI=1S/C20H23Cl2N7O2.C18H21Cl2IN4O2/c1-13-11-26(15-4-5-16(21)17(10-15)31-3)8-9-27(13)18(30)12-29-14(2)19(22)20(24-29)28-7-6-23-25-28;1-11-9-23(13-4-5-14(19)15(8-13)27-3)6-7-24(11)16(26)10-25-12(2)17(20)18(21)22-25/h4-7,10,13H,8-9,11-12H2,1-3H3;4-5,8,11H,6-7,9-10H2,1-3H3/t13-;11-/m00/s1
• InChIKey: KHBKELVLDNOTTH-DMGMNCNXSA-N
• XLogP: 6.67
• TPSA: 131.91 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.56
LogP ≤ 5	6.67
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-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-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-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(triazol-1-yl)pyrazol-1-yl]ethanone (CID 159132445) is 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-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-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-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-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-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)[C@@H](C)C2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(I)c(Cl)c3C)[C@@H](C)C2)ccc1Cl.

What is the InChIKey of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(triazol-1-yl)pyrazol-1-yl]ethanone?

The InChIKey is KHBKELVLDNOTTH-DMGMNCNXSA-N. The full InChI is InChI=1S/C20H23Cl2N7O2.C18H21Cl2IN4O2/c1-13-11-26(15-4-5-16(21)17(10-15)31-3)8-9-27(13)18(30)12-29-14(2)19(22)20(24-29)28-7-6-23-25-28;1-11-9-23(13-4-5-14(19)15(8-13)27-3)6-7-24(11)16(26)10-25-12(2)17(20)18(21)22-25/h4-7,10,13H,8-9,11-12H2,1-3H3;4-5,8,11H,6-7,9-10H2,1-3H3/t13-;11-/m00/s1.

What are the key properties of 2-(4-chloro-3-iodo-5-methylpyrazol-1-yl)-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-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-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(triazol-1-yl)pyrazol-1-yl]ethanone has a molecular weight of 987.56 g/mol, XLogP of 6.67, 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-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(triazol-1-yl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 159132445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).