2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde

C23H24Cl2N4O4S — CID 87649513

About 2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde

2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde (PubChem CID 87649513) has the molecular formula C23H24Cl2N4O4S and a molecular weight of 523.44 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
• PubChem CID: 87649513
• Molecular Formula: C23H24Cl2N4O4S
• Molecular Weight: 523.44 g/mol
• Exact Mass: 522.09
• IUPAC Name: 2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
• SMILES: COc1cc(N2CCN(C(C=O)n3nc(S(=O)(=O)c4ccccc4)c(Cl)c3C)CC2)ccc1Cl
• InChI: InChI=1S/C23H24Cl2N4O4S/c1-16-22(25)23(34(31,32)18-6-4-3-5-7-18)26-29(16)21(15-30)28-12-10-27(11-13-28)17-8-9-19(24)20(14-17)33-2/h3-9,14-15,21H,10-13H2,1-2H3
• InChIKey: QWGUMSFOIBYWPR-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 84.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.44
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?

The IUPAC name of 2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde (CID 87649513) is 2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde.

What is the SMILES notation for 2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?

The canonical SMILES for 2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(S(=O)(=O)c4ccccc4)c(Cl)c3C)CC2)ccc1Cl.

What is the InChIKey of 2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?

The InChIKey is QWGUMSFOIBYWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O4S/c1-16-22(25)23(34(31,32)18-6-4-3-5-7-18)26-29(16)21(15-30)28-12-10-27(11-13-28)17-8-9-19(24)20(14-17)33-2/h3-9,14-15,21H,10-13H2,1-2H3.

What are the key properties of 2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde?

2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde has a molecular weight of 523.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(benzenesulfonyl)-4-chloro-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87649513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).