3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride

C7H8ClF3N2O2S — CID 19622858

IUPAC3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride
SMILESCc1nn(CC(F)(F)F)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C7H8ClF3N2O2S/c1-4-6(16(8,14)15)5(2)13(12-4)3-7(9,10)11/h3H2,1-2H3
InChIKeyCIUKNAYUXOIQHO-UHFFFAOYSA-N
MW276.67 g/mol
LogP1.99
Rot. Bonds2

About 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride

3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride (PubChem CID 19622858) has the molecular formula C7H8ClF3N2O2S and a molecular weight of 276.67 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride
PubChem CID19622858
Molecular FormulaC7H8ClF3N2O2S
Molecular Weight276.67 g/mol
Exact Mass275.99
IUPAC Name3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride
SMILESCc1nn(CC(F)(F)F)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C7H8ClF3N2O2S/c1-4-6(16(8,14)15)5(2)13(12-4)3-7(9,10)11/h3H2,1-2H3
InChIKeyCIUKNAYUXOIQHO-UHFFFAOYSA-N
XLogP1.99
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.67
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride (CID 19622858) is 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride is Cc1nn(CC(F)(F)F)c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is CIUKNAYUXOIQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2O2S/c1-4-6(16(8,14)15)5(2)13(12-4)3-7(9,10)11/h3H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride?
3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 276.67 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 19622858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).