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

C12H11Cl2FN2O2S — CID 54453954

IUPACmethyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate
SMILESCOS(=O)n1nc(-c2cc(C)c(Cl)cc2F)c(Cl)c1C
InChIInChI=1S/C12H11Cl2FN2O2S/c1-6-4-8(10(15)5-9(6)13)12-11(14)7(2)17(16-12)20(18)19-3/h4-5H,1-3H3
InChIKeyWWWIGYABZHSNSL-UHFFFAOYSA-N
MW337.20 g/mol
LogP3.69
Rot. Bonds3

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

methyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate (PubChem CID 54453954) has the molecular formula C12H11Cl2FN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is methyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate
PubChem CID54453954
Molecular FormulaC12H11Cl2FN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.99
IUPAC Namemethyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate
SMILESCOS(=O)n1nc(-c2cc(C)c(Cl)cc2F)c(Cl)c1C
InChIInChI=1S/C12H11Cl2FN2O2S/c1-6-4-8(10(15)5-9(6)13)12-11(14)7(2)17(16-12)20(18)19-3/h4-5H,1-3H3
InChIKeyWWWIGYABZHSNSL-UHFFFAOYSA-N
XLogP3.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate?
The IUPAC name of methyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate (CID 54453954) is methyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate.
What is the SMILES notation for methyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate?
The canonical SMILES for methyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate is COS(=O)n1nc(-c2cc(C)c(Cl)cc2F)c(Cl)c1C.
What is the InChIKey of methyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate?
The InChIKey is WWWIGYABZHSNSL-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(18)19-3/h4-5H,1-3H3.
What are the key properties of methyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate?
methyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate has a molecular weight of 337.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(4-chloro-2-fluoro-5-methylphenyl)-5-methylpyrazole-1-sulfinate is sourced from PubChem (CID 54453954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).