4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole

C12H11Cl2FN2O2S — CID 18791033

IUPAC4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole
SMILESCc1cc(-c2nn(S(C)(=O)=O)c(C)c2Cl)c(F)cc1Cl
InChIInChI=1S/C12H11Cl2FN2O2S/c1-6-4-8(10(15)5-9(6)13)12-11(14)7(2)17(16-12)20(3,18)19/h4-5H,1-3H3
InChIKeyYGQMRYAFWPMXJD-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.42
Rot. Bonds2

About 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole

4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole (PubChem CID 18791033) has the molecular formula C12H11Cl2FN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole.

Molecular Properties

Compound Name4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole
PubChem CID18791033
Molecular FormulaC12H11Cl2FN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.99
IUPAC Name4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole
SMILESCc1cc(-c2nn(S(C)(=O)=O)c(C)c2Cl)c(F)cc1Cl
InChIInChI=1S/C12H11Cl2FN2O2S/c1-6-4-8(10(15)5-9(6)13)12-11(14)7(2)17(16-12)20(3,18)19/h4-5H,1-3H3
InChIKeyYGQMRYAFWPMXJD-UHFFFAOYSA-N
XLogP3.42
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole?
The IUPAC name of 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole (CID 18791033) is 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole.
What is the SMILES notation for 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole?
The canonical SMILES for 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole is Cc1cc(-c2nn(S(C)(=O)=O)c(C)c2Cl)c(F)cc1Cl.
What is the InChIKey of 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole?
The InChIKey is YGQMRYAFWPMXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN2O2S/c1-6-4-8(10(15)5-9(6)13)12-11(14)7(2)17(16-12)20(3,18)19/h4-5H,1-3H3.
What are the key properties of 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole?
4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole has a molecular weight of 337.20 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methyl-1-methylsulfonylpyrazole is sourced from PubChem (CID 18791033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).