3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole

C11H16F3N3O2S — CID 138032883

IUPAC3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCCS(=O)(=O)C1CN(Cc2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C11H16F3N3O2S/c1-2-20(18,19)10-6-16(7-10)5-9-3-4-17(15-9)8-11(12,13)14/h3-4,10H,2,5-8H2,1H3
InChIKeyZAFNQXNUAIEVMN-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.06
Rot. Bonds5

About 3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole

3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 138032883) has the molecular formula C11H16F3N3O2S and a molecular weight of 311.33 g/mol. Its IUPAC name is 3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID138032883
Molecular FormulaC11H16F3N3O2S
Molecular Weight311.33 g/mol
Exact Mass311.09
IUPAC Name3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCCS(=O)(=O)C1CN(Cc2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C11H16F3N3O2S/c1-2-20(18,19)10-6-16(7-10)5-9-3-4-17(15-9)8-11(12,13)14/h3-4,10H,2,5-8H2,1H3
InChIKeyZAFNQXNUAIEVMN-UHFFFAOYSA-N
XLogP1.06
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole (CID 138032883) is 3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole is CCS(=O)(=O)C1CN(Cc2ccn(CC(F)(F)F)n2)C1.
What is the InChIKey of 3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is ZAFNQXNUAIEVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2S/c1-2-20(18,19)10-6-16(7-10)5-9-3-4-17(15-9)8-11(12,13)14/h3-4,10H,2,5-8H2,1H3.
What are the key properties of 3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole?
3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 311.33 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 138032883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).