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

C21H16Cl2FN5O — CID 24961490

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

4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]pyrimidine (PubChem CID 24961490) has the molecular formula C21H16Cl2FN5O and a molecular weight of 444.30 g/mol. Its IUPAC name is 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]pyrimidine
• PubChem CID: 24961490
• Molecular Formula: C21H16Cl2FN5O
• Molecular Weight: 444.30 g/mol
• Exact Mass: 443.07
• IUPAC Name: 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]pyrimidine
• SMILES: Cc1ncc(-c2cnn(-c3ccncn3)c2)cc1OC(C)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C21H16Cl2FN5O/c1-12-18(30-13(2)20-16(22)3-4-17(24)21(20)23)7-14(8-26-12)15-9-28-29(10-15)19-5-6-25-11-27-19/h3-11,13H,1-2H3
• InChIKey: URLPCNQPXLNIRZ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 65.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.30
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]pyrimidine (CID 24961490) is 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]pyrimidine.

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

The canonical SMILES for 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]pyrimidine is Cc1ncc(-c2cnn(-c3ccncn3)c2)cc1OC(C)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is URLPCNQPXLNIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN5O/c1-12-18(30-13(2)20-16(22)3-4-17(24)21(20)23)7-14(8-26-12)15-9-28-29(10-15)19-5-6-25-11-27-19/h3-11,13H,1-2H3.

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

4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]pyrimidine has a molecular weight of 444.30 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrazol-1-yl]pyrimidine is sourced from PubChem (CID 24961490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).