3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine

C22H22Cl2FN3O2 — CID 24960394

About 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine (PubChem CID 24960394) has the molecular formula C22H22Cl2FN3O2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine.

Molecular Properties

• Compound Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine
• PubChem CID: 24960394
• Molecular Formula: C22H22Cl2FN3O2
• Molecular Weight: 450.34 g/mol
• Exact Mass: 449.11
• IUPAC Name: 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine
• SMILES: Cc1ncc(-c2cnn(C3CCOCC3)c2)cc1OC(C)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C22H22Cl2FN3O2/c1-13-20(30-14(2)21-18(23)3-4-19(25)22(21)24)9-15(10-26-13)16-11-27-28(12-16)17-5-7-29-8-6-17/h3-4,9-12,14,17H,5-8H2,1-2H3
• InChIKey: ABCCDLMVAVLFLD-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.34
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine?

The IUPAC name of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine (CID 24960394) is 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine.

What is the SMILES notation for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine?

The canonical SMILES for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine is Cc1ncc(-c2cnn(C3CCOCC3)c2)cc1OC(C)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine?

The InChIKey is ABCCDLMVAVLFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O2/c1-13-20(30-14(2)21-18(23)3-4-19(25)22(21)24)9-15(10-26-13)16-11-27-28(12-16)17-5-7-29-8-6-17/h3-4,9-12,14,17H,5-8H2,1-2H3.

What are the key properties of 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine?

3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine has a molecular weight of 450.34 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-2-methyl-5-[1-(oxan-4-yl)pyrazol-4-yl]pyridine is sourced from PubChem (CID 24960394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).