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

C13H14ClFN2S — CID 142566179

IUPAC3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole
SMILESCSc1cn(C(C)C)nc1-c1c(F)cccc1Cl
InChIInChI=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
InChIKeyBMZAQZMJVYHHJY-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.65
Rot. Bonds3

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 Name3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole
PubChem CID142566179
Molecular FormulaC13H14ClFN2S
Molecular Weight284.79 g/mol
Exact Mass284.06
IUPAC Name3-(2-chloro-6-fluorophenyl)-4-methylsulfanyl-1-propan-2-ylpyrazole
SMILESCSc1cn(C(C)C)nc1-c1c(F)cccc1Cl
InChIInChI=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
InChIKeyBMZAQZMJVYHHJY-UHFFFAOYSA-N
XLogP4.65
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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).