1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole

C12H9Cl2F3N2OS — CID 141064724

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole
SMILESCCS(=O)c1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C12H9Cl2F3N2OS/c1-2-21(20)8-5-18-19(6-8)11-9(13)3-7(4-10(11)14)12(15,16)17/h3-6H,2H2,1H3
InChIKeyXCPZLKCWHFEVDG-UHFFFAOYSA-N
MW357.18 g/mol
LogP4.33
Rot. Bonds3

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole (PubChem CID 141064724) has the molecular formula C12H9Cl2F3N2OS and a molecular weight of 357.18 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole
PubChem CID141064724
Molecular FormulaC12H9Cl2F3N2OS
Molecular Weight357.18 g/mol
Exact Mass355.98
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole
SMILESCCS(=O)c1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C12H9Cl2F3N2OS/c1-2-21(20)8-5-18-19(6-8)11-9(13)3-7(4-10(11)14)12(15,16)17/h3-6H,2H2,1H3
InChIKeyXCPZLKCWHFEVDG-UHFFFAOYSA-N
XLogP4.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole (CID 141064724) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole is CCS(=O)c1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole?
The InChIKey is XCPZLKCWHFEVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2F3N2OS/c1-2-21(20)8-5-18-19(6-8)11-9(13)3-7(4-10(11)14)12(15,16)17/h3-6H,2H2,1H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole has a molecular weight of 357.18 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole is sourced from PubChem (CID 141064724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).