2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde

C24H23Cl2F3N4O2 — CID 87610132

About 2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde

2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (PubChem CID 87610132) has the molecular formula C24H23Cl2F3N4O2 and a molecular weight of 527.37 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
• PubChem CID: 87610132
• Molecular Formula: C24H23Cl2F3N4O2
• Molecular Weight: 527.37 g/mol
• Exact Mass: 526.12
• IUPAC Name: 2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
• SMILES: COc1cc(N2CCN(C(C=O)n3nc(-c4ccccc4)c(Cl)c3C(F)(F)F)C(C)C2)ccc1Cl
• InChI: InChI=1S/C24H23Cl2F3N4O2/c1-15-13-31(17-8-9-18(25)19(12-17)35-2)10-11-32(15)20(14-34)33-23(24(27,28)29)21(26)22(30-33)16-6-4-3-5-7-16/h3-9,12,14-15,20H,10-11,13H2,1-2H3
• InChIKey: QXNVAGNGGPEPSC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.37
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?

The IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (CID 87610132) is 2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.

What is the SMILES notation for 2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?

The canonical SMILES for 2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(-c4ccccc4)c(Cl)c3C(F)(F)F)C(C)C2)ccc1Cl.

What is the InChIKey of 2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?

The InChIKey is QXNVAGNGGPEPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F3N4O2/c1-15-13-31(17-8-9-18(25)19(12-17)35-2)10-11-32(15)20(14-34)33-23(24(27,28)29)21(26)22(30-33)16-6-4-3-5-7-16/h3-9,12,14-15,20H,10-11,13H2,1-2H3.

What are the key properties of 2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?

2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde has a molecular weight of 527.37 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is sourced from PubChem (CID 87610132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).