4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole

C11H16F3N3O3S — CID 167986961

IUPAC4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCOCC1(C)CN(S(=O)(=O)c2cn(C)nc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N3O3S/c1-10(7-20-3)5-17(6-10)21(18,19)8-4-16(2)15-9(8)11(12,13)14/h4H,5-7H2,1-3H3
InChIKeyHCTBCPDLIOUVAA-UHFFFAOYSA-N
MW327.33 g/mol
LogP1.10
Rot. Bonds4

About 4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole

4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 167986961) has the molecular formula C11H16F3N3O3S and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID167986961
Molecular FormulaC11H16F3N3O3S
Molecular Weight327.33 g/mol
Exact Mass327.09
IUPAC Name4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCOCC1(C)CN(S(=O)(=O)c2cn(C)nc2C(F)(F)F)C1
InChIInChI=1S/C11H16F3N3O3S/c1-10(7-20-3)5-17(6-10)21(18,19)8-4-16(2)15-9(8)11(12,13)14/h4H,5-7H2,1-3H3
InChIKeyHCTBCPDLIOUVAA-UHFFFAOYSA-N
XLogP1.10
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole (CID 167986961) is 4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole is COCC1(C)CN(S(=O)(=O)c2cn(C)nc2C(F)(F)F)C1.
What is the InChIKey of 4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is HCTBCPDLIOUVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O3S/c1-10(7-20-3)5-17(6-10)21(18,19)8-4-16(2)15-9(8)11(12,13)14/h4H,5-7H2,1-3H3.
What are the key properties of 4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole?
4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 327.33 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)-3-methylazetidin-1-yl]sulfonyl-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 167986961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).