3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole

C11H16F3N3O3S — CID 138015249

IUPAC3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCCOC1CN(S(=O)(=O)Cc2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C11H16F3N3O3S/c1-2-20-10-5-17(6-10)21(18,19)7-9-3-4-16(15-9)8-11(12,13)14/h3-4,10H,2,5-8H2,1H3
InChIKeyDCVLKYRBUJMDPA-UHFFFAOYSA-N
MW327.33 g/mol
LogP1.00
Rot. Bonds6

About 3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole

3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 138015249) has the molecular formula C11H16F3N3O3S and a molecular weight of 327.33 g/mol. Its IUPAC name is 3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID138015249
Molecular FormulaC11H16F3N3O3S
Molecular Weight327.33 g/mol
Exact Mass327.09
IUPAC Name3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
SMILESCCOC1CN(S(=O)(=O)Cc2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C11H16F3N3O3S/c1-2-20-10-5-17(6-10)21(18,19)7-9-3-4-16(15-9)8-11(12,13)14/h3-4,10H,2,5-8H2,1H3
InChIKeyDCVLKYRBUJMDPA-UHFFFAOYSA-N
XLogP1.00
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-Ethylsulfonylazetidin-1-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 138032883
1-(2-Propan-2-yloxyethyl)-3-(trifluoromethyl)pyrazole
CID 104097142
Methyl [1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonate
CID 175029819
3-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
CID 64451215
2-[2-[3-(Trifluoromethyl)pyrazol-1-yl]ethoxy]ethanethiol
CID 80030825
1-(2-Methoxypropyl)-3-(trifluoromethyl)pyrazole
CID 104097141
N,N-dimethyl-3-[3-(trifluoromethyl)pyrazol-1-yl]propane-1-sulfonamide
CID 132357095
1-(Oxetan-3-ylsulfonyl)-3-[3-(trifluoromethyl)pyrazol-1-yl]piperidine
CID 136535990
N-(2,2-difluoroethyl)-N-propan-2-yl-1-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methanesulfonamide
CID 154788948
[1-(2,2,2-trifluoroethyl)-1H-pyrazol-3-yl]methanesulfonamide
CID 165858853
2-Methyl-4-[(2-methylpyrazol-3-yl)methylsulfonyl]-7-(trifluoromethyl)-1,4-oxazepane
CID 166395437
5-[(3-Methoxy-2-methylpropyl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 167754897

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole (CID 138015249) is 3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole is CCOC1CN(S(=O)(=O)Cc2ccn(CC(F)(F)F)n2)C1.
What is the InChIKey of 3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is DCVLKYRBUJMDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3S/c1-2-20-10-5-17(6-10)21(18,19)7-9-3-4-16(15-9)8-11(12,13)14/h3-4,10H,2,5-8H2,1H3.
What are the key properties of 3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole?
3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 327.33 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxyazetidin-1-yl)sulfonylmethyl]-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 138015249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).