3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole

C₁₃H₁₄ClFN₂S — CID 142566179

About 3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole

3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole (PubChem CID 142566179) has the molecular formula C₁₃H₁₄ClFN₂S and a molecular weight of 284.79 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole
• PubChem CID: 142566179
• Molecular Formula: C₁₃H₁₄ClFN₂S
• Molecular Weight: 284.79 g/mol
• Exact Mass: 284.06
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole
• SMILES: CSc1cn(C(C)C)nc1-c1c(F)cccc1Cl
• InChI: InChI=1S/C13H14ClFN2S/c1-8(2)17-7-11(18-3)13(16-17)12-9(14)5-4-6-10(12)15/h4-8H,1-3H3
• InChIKey: BMZAQZMJVYHHJY-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	284.79
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole?

The IUPAC name of 3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole (CID 142566179) is 3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole.

What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole?

The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole is CSc1cn(C(C)C)nc1-c1c(F)cccc1Cl.

What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole?

The InChIKey is BMZAQZMJVYHHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2S/c1-8(2)17-7-11(18-3)13(16-17)12-9(14)5-4-6-10(12)15/h4-8H,1-3H3.

What are the key properties of 3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole?

3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole has a molecular weight of 284.79 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 142566179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142566179 — identifiers, structure, computed properties (public domain)

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