1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid

C11H15F2N3O4S — CID 166267306

IUPAC1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC(C(=O)O)CC(F)(F)C2)n(C)n1
InChIInChI=1S/C11H15F2N3O4S/c1-7-3-9(15(2)14-7)21(19,20)16-5-8(10(17)18)4-11(12,13)6-16/h3,8H,4-6H2,1-2H3,(H,17,18)
InChIKeyPTHFXTNCMULVRI-UHFFFAOYSA-N
MW323.32 g/mol
LogP0.46
Rot. Bonds3

About 1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid

1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid (PubChem CID 166267306) has the molecular formula C11H15F2N3O4S and a molecular weight of 323.32 g/mol. Its IUPAC name is 1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid
PubChem CID166267306
Molecular FormulaC11H15F2N3O4S
Molecular Weight323.32 g/mol
Exact Mass323.08
IUPAC Name1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)N2CC(C(=O)O)CC(F)(F)C2)n(C)n1
InChIInChI=1S/C11H15F2N3O4S/c1-7-3-9(15(2)14-7)21(19,20)16-5-8(10(17)18)4-11(12,13)6-16/h3,8H,4-6H2,1-2H3,(H,17,18)
InChIKeyPTHFXTNCMULVRI-UHFFFAOYSA-N
XLogP0.46
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid?
The IUPAC name of 1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid (CID 166267306) is 1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid is Cc1cc(S(=O)(=O)N2CC(C(=O)O)CC(F)(F)C2)n(C)n1.
What is the InChIKey of 1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid?
The InChIKey is PTHFXTNCMULVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O4S/c1-7-3-9(15(2)14-7)21(19,20)16-5-8(10(17)18)4-11(12,13)6-16/h3,8H,4-6H2,1-2H3,(H,17,18).
What are the key properties of 1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid?
1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid has a molecular weight of 323.32 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpyrazol-3-yl)sulfonyl-5,5-difluoropiperidine-3-carboxylic acid is sourced from PubChem (CID 166267306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).