2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde

C19H19ClIN5O2 — CID 87549031

About 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde

2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde (PubChem CID 87549031) has the molecular formula C19H19ClIN5O2 and a molecular weight of 511.75 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde.

Molecular Properties

• Compound Name: 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde
• PubChem CID: 87549031
• Molecular Formula: C19H19ClIN5O2
• Molecular Weight: 511.75 g/mol
• Exact Mass: 511.03
• IUPAC Name: 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde
• SMILES: COc1cc(N2CCN(C(C=O)n3cc4c(I)nccc4n3)CC2)ccc1Cl
• InChI: InChI=1S/C19H19ClIN5O2/c1-28-17-10-13(2-3-15(17)20)24-6-8-25(9-7-24)18(12-27)26-11-14-16(23-26)4-5-22-19(14)21/h2-5,10-12,18H,6-9H2,1H3
• InChIKey: YJTTVIKIMVKQLN-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.75
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde?

The IUPAC name of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde (CID 87549031) is 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde.

What is the SMILES notation for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde?

The canonical SMILES for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde is COc1cc(N2CCN(C(C=O)n3cc4c(I)nccc4n3)CC2)ccc1Cl.

What is the InChIKey of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde?

The InChIKey is YJTTVIKIMVKQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClIN5O2/c1-28-17-10-13(2-3-15(17)20)24-6-8-25(9-7-24)18(12-27)26-11-14-16(23-26)4-5-22-19(14)21/h2-5,10-12,18H,6-9H2,1H3.

What are the key properties of 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde?

2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde has a molecular weight of 511.75 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-iodopyrazolo[4,3-c]pyridin-2-yl)acetaldehyde is sourced from PubChem (CID 87549031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).