5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole

C7H9F3N2S — CID 116618221

IUPAC5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
SMILESCc1ccnn1CCSC(F)(F)F
InChIInChI=1S/C7H9F3N2S/c1-6-2-3-11-12(6)4-5-13-7(8,9)10/h2-3H,4-5H2,1H3
InChIKeyJOQCXINNQHKWDR-UHFFFAOYSA-N
MW210.22 g/mol
LogP2.44
Rot. Bonds3

About 5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole

5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole (PubChem CID 116618221) has the molecular formula C7H9F3N2S and a molecular weight of 210.22 g/mol. Its IUPAC name is 5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole.

Molecular Properties

Compound Name5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
PubChem CID116618221
Molecular FormulaC7H9F3N2S
Molecular Weight210.22 g/mol
Exact Mass210.04
IUPAC Name5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole
SMILESCc1ccnn1CCSC(F)(F)F
InChIInChI=1S/C7H9F3N2S/c1-6-2-3-11-12(6)4-5-13-7(8,9)10/h2-3H,4-5H2,1H3
InChIKeyJOQCXINNQHKWDR-UHFFFAOYSA-N
XLogP2.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The IUPAC name of 5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole (CID 116618221) is 5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole.
What is the SMILES notation for 5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The canonical SMILES for 5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole is Cc1ccnn1CCSC(F)(F)F.
What is the InChIKey of 5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
The InChIKey is JOQCXINNQHKWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2S/c1-6-2-3-11-12(6)4-5-13-7(8,9)10/h2-3H,4-5H2,1H3.
What are the key properties of 5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole?
5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole has a molecular weight of 210.22 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrazole is sourced from PubChem (CID 116618221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).