5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole

C11H7Cl2F3N2S — CID 18929417

IUPAC5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole
SMILESCSc1cc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]n1
InChIInChI=1S/C11H7Cl2F3N2S/c1-19-9-4-8(17-18-9)10-6(12)2-5(3-7(10)13)11(14,15)16/h2-4H,1H3,(H,17,18)
InChIKeyITCYSBRUFBHELX-UHFFFAOYSA-N
MW327.16 g/mol
LogP5.12
Rot. Bonds2

About 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole

5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole (PubChem CID 18929417) has the molecular formula C11H7Cl2F3N2S and a molecular weight of 327.16 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole
PubChem CID18929417
Molecular FormulaC11H7Cl2F3N2S
Molecular Weight327.16 g/mol
Exact Mass325.97
IUPAC Name5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole
SMILESCSc1cc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]n1
InChIInChI=1S/C11H7Cl2F3N2S/c1-19-9-4-8(17-18-9)10-6(12)2-5(3-7(10)13)11(14,15)16/h2-4H,1H3,(H,17,18)
InChIKeyITCYSBRUFBHELX-UHFFFAOYSA-N
XLogP5.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.16
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole?
The IUPAC name of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole (CID 18929417) is 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole.
What is the SMILES notation for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole?
The canonical SMILES for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole is CSc1cc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)[nH]n1.
What is the InChIKey of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole?
The InChIKey is ITCYSBRUFBHELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F3N2S/c1-19-9-4-8(17-18-9)10-6(12)2-5(3-7(10)13)11(14,15)16/h2-4H,1H3,(H,17,18).
What are the key properties of 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole?
5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole has a molecular weight of 327.16 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanyl-1H-pyrazole is sourced from PubChem (CID 18929417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).