4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole

C9H13F2N3O2S — CID 122269495

IUPAC4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC(F)(F)C1
InChIInChI=1S/C9H13F2N3O2S/c1-6-8(7(2)13(3)12-6)17(15,16)14-4-9(10,11)5-14/h4-5H2,1-3H3
InChIKeyKRQRSSNMVIZPGB-UHFFFAOYSA-N
MW265.28 g/mol
LogP0.68
Rot. Bonds2

About 4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole

4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole (PubChem CID 122269495) has the molecular formula C9H13F2N3O2S and a molecular weight of 265.28 g/mol. Its IUPAC name is 4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole
PubChem CID122269495
Molecular FormulaC9H13F2N3O2S
Molecular Weight265.28 g/mol
Exact Mass265.07
IUPAC Name4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CC(F)(F)C1
InChIInChI=1S/C9H13F2N3O2S/c1-6-8(7(2)13(3)12-6)17(15,16)14-4-9(10,11)5-14/h4-5H2,1-3H3
InChIKeyKRQRSSNMVIZPGB-UHFFFAOYSA-N
XLogP0.68
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole?
The IUPAC name of 4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole (CID 122269495) is 4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1S(=O)(=O)N1CC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole?
The InChIKey is KRQRSSNMVIZPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2S/c1-6-8(7(2)13(3)12-6)17(15,16)14-4-9(10,11)5-14/h4-5H2,1-3H3.
What are the key properties of 4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole?
4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole has a molecular weight of 265.28 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole is sourced from PubChem (CID 122269495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).