3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole

C7H9F3N2O2S — CID 167144956

IUPAC3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C7H9F3N2O2S/c1-5-6(15(2,13)14)3-12(11-5)4-7(8,9)10/h3H,4H2,1-2H3
InChIKeyYHGXWLAMOBGNLB-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.16
Rot. Bonds2

About 3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole

3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 167144956) has the molecular formula C7H9F3N2O2S and a molecular weight of 242.22 g/mol. Its IUPAC name is 3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID167144956
Molecular FormulaC7H9F3N2O2S
Molecular Weight242.22 g/mol
Exact Mass242.03
IUPAC Name3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCc1nn(CC(F)(F)F)cc1S(C)(=O)=O
InChIInChI=1S/C7H9F3N2O2S/c1-5-6(15(2,13)14)3-12(11-5)4-7(8,9)10/h3H,4H2,1-2H3
InChIKeyYHGXWLAMOBGNLB-UHFFFAOYSA-N
XLogP1.16
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole (CID 167144956) is 3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole is Cc1nn(CC(F)(F)F)cc1S(C)(=O)=O.
What is the InChIKey of 3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is YHGXWLAMOBGNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2S/c1-5-6(15(2,13)14)3-12(11-5)4-7(8,9)10/h3H,4H2,1-2H3.
What are the key properties of 3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole?
3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 242.22 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylsulfonyl-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 167144956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).