1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole

C7H9F3N2O2S — CID 70851916

IUPAC1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
SMILESCc1c(S(C)(=O)=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C7H9F3N2O2S/c1-4-5(15(3,13)14)6(7(8,9)10)11-12(4)2/h1-3H3
InChIKeyOWBLHXNKCKDZDR-UHFFFAOYSA-N
MW242.22 g/mol
LogP1.15
Rot. Bonds1

About 1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole

1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole (PubChem CID 70851916) has the molecular formula C7H9F3N2O2S and a molecular weight of 242.22 g/mol. Its IUPAC name is 1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
PubChem CID70851916
Molecular FormulaC7H9F3N2O2S
Molecular Weight242.22 g/mol
Exact Mass242.03
IUPAC Name1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
SMILESCc1c(S(C)(=O)=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C7H9F3N2O2S/c1-4-5(15(3,13)14)6(7(8,9)10)11-12(4)2/h1-3H3
InChIKeyOWBLHXNKCKDZDR-UHFFFAOYSA-N
XLogP1.15
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole (CID 70851916) is 1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole is Cc1c(S(C)(=O)=O)c(C(F)(F)F)nn1C.
What is the InChIKey of 1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole?
The InChIKey is OWBLHXNKCKDZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2S/c1-4-5(15(3,13)14)6(7(8,9)10)11-12(4)2/h1-3H3.
What are the key properties of 1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole?
1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole has a molecular weight of 242.22 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-methylsulfonyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 70851916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).