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

C23H26Cl2N6O4 — CID 87610991

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

2-[4-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde (PubChem CID 87610991) has the molecular formula C23H26Cl2N6O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is 2-[4-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
• PubChem CID: 87610991
• Molecular Formula: C23H26Cl2N6O4
• Molecular Weight: 521.41 g/mol
• Exact Mass: 520.14
• IUPAC Name: 2-[4-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde
• SMILES: COc1ncc(-c2nn(C(C=O)N3CCN(c4ccc(Cl)c(OC)c4)CC3)c(C)c2Cl)c(OC)n1
• InChI: InChI=1S/C23H26Cl2N6O4/c1-14-20(25)21(16-12-26-23(35-4)27-22(16)34-3)28-31(14)19(13-32)30-9-7-29(8-10-30)15-5-6-17(24)18(11-15)33-2/h5-6,11-13,19H,7-10H2,1-4H3
• InChIKey: FXQIPUZIOWRJFV-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 94.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.41
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde (CID 87610991) is 2-[4-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde.

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

The canonical SMILES for 2-[4-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde is COc1ncc(-c2nn(C(C=O)N3CCN(c4ccc(Cl)c(OC)c4)CC3)c(C)c2Cl)c(OC)n1.

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

The InChIKey is FXQIPUZIOWRJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N6O4/c1-14-20(25)21(16-12-26-23(35-4)27-22(16)34-3)28-31(14)19(13-32)30-9-7-29(8-10-30)15-5-6-17(24)18(11-15)33-2/h5-6,11-13,19H,7-10H2,1-4H3.

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

2-[4-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde has a molecular weight of 521.41 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(2,4-dimethoxypyrimidin-5-yl)-5-methylpyrazol-1-yl]-2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 87610991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).