4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid

C12H17F2N3O4S — CID 122424363

IUPAC4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)C(F)(F)C2CCN(C(=O)O)CC2)n(C)n1
InChIInChI=1S/C12H17F2N3O4S/c1-8-7-10(16(2)15-8)22(20,21)12(13,14)9-3-5-17(6-4-9)11(18)19/h7,9H,3-6H2,1-2H3,(H,18,19)
InChIKeySOBBYQCOWYGJMX-UHFFFAOYSA-N
MW337.35 g/mol
LogP1.49
Rot. Bonds3

About 4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid

4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid (PubChem CID 122424363) has the molecular formula C12H17F2N3O4S and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid
PubChem CID122424363
Molecular FormulaC12H17F2N3O4S
Molecular Weight337.35 g/mol
Exact Mass337.09
IUPAC Name4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid
SMILESCc1cc(S(=O)(=O)C(F)(F)C2CCN(C(=O)O)CC2)n(C)n1
InChIInChI=1S/C12H17F2N3O4S/c1-8-7-10(16(2)15-8)22(20,21)12(13,14)9-3-5-17(6-4-9)11(18)19/h7,9H,3-6H2,1-2H3,(H,18,19)
InChIKeySOBBYQCOWYGJMX-UHFFFAOYSA-N
XLogP1.49
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid (CID 122424363) is 4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid is Cc1cc(S(=O)(=O)C(F)(F)C2CCN(C(=O)O)CC2)n(C)n1.
What is the InChIKey of 4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid?
The InChIKey is SOBBYQCOWYGJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O4S/c1-8-7-10(16(2)15-8)22(20,21)12(13,14)9-3-5-17(6-4-9)11(18)19/h7,9H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid?
4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylpyrazol-3-yl)sulfonyl-difluoromethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).