5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole

C11H17F3N2O3S — CID 167754897

IUPAC5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCOCC(C)CS(=O)(=O)Cc1ccnn1CC(F)(F)F
InChIInChI=1S/C11H17F3N2O3S/c1-9(5-19-2)6-20(17,18)7-10-3-4-15-16(10)8-11(12,13)14/h3-4,9H,5-8H2,1-2H3
InChIKeyRRLLWMYBOOYFIS-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.64
Rot. Bonds7

About 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole

5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 167754897) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID167754897
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCOCC(C)CS(=O)(=O)Cc1ccnn1CC(F)(F)F
InChIInChI=1S/C11H17F3N2O3S/c1-9(5-19-2)6-20(17,18)7-10-3-4-15-16(10)8-11(12,13)14/h3-4,9H,5-8H2,1-2H3
InChIKeyRRLLWMYBOOYFIS-UHFFFAOYSA-N
XLogP1.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole (CID 167754897) is 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole is COCC(C)CS(=O)(=O)Cc1ccnn1CC(F)(F)F.
What is the InChIKey of 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is RRLLWMYBOOYFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c1-9(5-19-2)6-20(17,18)7-10-3-4-15-16(10)8-11(12,13)14/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole?
5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 314.33 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 167754897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).