4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid

C12H16F3N3O4S — CID 122424261

IUPAC4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid
SMILESCn1cc(S(=O)(=O)CC2CCN(C(=O)O)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O4S/c1-17-6-9(10(16-17)12(13,14)15)23(21,22)7-8-2-4-18(5-3-8)11(19)20/h6,8H,2-5,7H2,1H3,(H,19,20)
InChIKeyAOPCDAKNLROUHY-UHFFFAOYSA-N
MW355.34 g/mol
LogP1.60
Rot. Bonds3

About 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid

4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid (PubChem CID 122424261) has the molecular formula C12H16F3N3O4S and a molecular weight of 355.34 g/mol. Its IUPAC name is 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid
PubChem CID122424261
Molecular FormulaC12H16F3N3O4S
Molecular Weight355.34 g/mol
Exact Mass355.08
IUPAC Name4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid
SMILESCn1cc(S(=O)(=O)CC2CCN(C(=O)O)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C12H16F3N3O4S/c1-17-6-9(10(16-17)12(13,14)15)23(21,22)7-8-2-4-18(5-3-8)11(19)20/h6,8H,2-5,7H2,1H3,(H,19,20)
InChIKeyAOPCDAKNLROUHY-UHFFFAOYSA-N
XLogP1.60
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid (CID 122424261) is 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid is Cn1cc(S(=O)(=O)CC2CCN(C(=O)O)CC2)c(C(F)(F)F)n1.
What is the InChIKey of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
The InChIKey is AOPCDAKNLROUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O4S/c1-17-6-9(10(16-17)12(13,14)15)23(21,22)7-8-2-4-18(5-3-8)11(19)20/h6,8H,2-5,7H2,1H3,(H,19,20).
What are the key properties of 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid?
4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid has a molecular weight of 355.34 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).