1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole

C12H6ClF7N2OS — CID 141380449

IUPAC1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole
SMILESCc1c(S(=O)C(F)(F)F)cnn1-c1c(F)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF7N2OS/c1-5-9(24(23)12(18,19)20)4-21-22(5)10-7(13)2-6(3-8(10)14)11(15,16)17/h2-4H,1H3
InChIKeyWXXKGMSEWCBHRT-UHFFFAOYSA-N
MW394.70 g/mol
LogP4.62
Rot. Bonds2

About 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole

1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole (PubChem CID 141380449) has the molecular formula C12H6ClF7N2OS and a molecular weight of 394.70 g/mol. Its IUPAC name is 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole.

Molecular Properties

Compound Name1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole
PubChem CID141380449
Molecular FormulaC12H6ClF7N2OS
Molecular Weight394.70 g/mol
Exact Mass393.98
IUPAC Name1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole
SMILESCc1c(S(=O)C(F)(F)F)cnn1-c1c(F)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF7N2OS/c1-5-9(24(23)12(18,19)20)4-21-22(5)10-7(13)2-6(3-8(10)14)11(15,16)17/h2-4H,1H3
InChIKeyWXXKGMSEWCBHRT-UHFFFAOYSA-N
XLogP4.62
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.70
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole?
The IUPAC name of 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole (CID 141380449) is 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole.
What is the SMILES notation for 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole?
The canonical SMILES for 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole is Cc1c(S(=O)C(F)(F)F)cnn1-c1c(F)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole?
The InChIKey is WXXKGMSEWCBHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF7N2OS/c1-5-9(24(23)12(18,19)20)4-21-22(5)10-7(13)2-6(3-8(10)14)11(15,16)17/h2-4H,1H3.
What are the key properties of 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole?
1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole has a molecular weight of 394.70 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole is sourced from PubChem (CID 141380449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).