2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde

C17H18Cl2F3N5O2 — CID 87609837

About 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde

2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (PubChem CID 87609837) has the molecular formula C17H18Cl2F3N5O2 and a molecular weight of 452.26 g/mol. Its IUPAC name is 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
• PubChem CID: 87609837
• Molecular Formula: C17H18Cl2F3N5O2
• Molecular Weight: 452.26 g/mol
• Exact Mass: 451.08
• IUPAC Name: 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde
• SMILES: COc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)c(Cl)c3C)CC2)ncc1Cl
• InChI: InChI=1S/C17H18Cl2F3N5O2/c1-10-15(19)16(17(20,21)22)24-27(10)14(9-28)26-5-3-25(4-6-26)13-7-12(29-2)11(18)8-23-13/h7-9,14H,3-6H2,1-2H3
• InChIKey: WEYKRGJAEPXCSL-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.26
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?

The IUPAC name of 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde (CID 87609837) is 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde.

What is the SMILES notation for 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?

The canonical SMILES for 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is COc1cc(N2CCN(C(C=O)n3nc(C(F)(F)F)c(Cl)c3C)CC2)ncc1Cl.

What is the InChIKey of 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?

The InChIKey is WEYKRGJAEPXCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F3N5O2/c1-10-15(19)16(17(20,21)22)24-27(10)14(9-28)26-5-3-25(4-6-26)13-7-12(29-2)11(18)8-23-13/h7-9,14H,3-6H2,1-2H3.

What are the key properties of 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde?

2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde has a molecular weight of 452.26 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-chloro-4-methoxy-2-pyridinyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde is sourced from PubChem (CID 87609837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).