2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid

C13H21N3O4S — CID 104595583

IUPAC2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-9-11(10(2)15(4)14-9)21(19,20)16-8-6-5-7-13(16,3)12(17)18/h5-8H2,1-4H3,(H,17,18)
InChIKeySBVWYIQSNWSRFO-UHFFFAOYSA-N
MW315.40 g/mol
LogP1.05
Rot. Bonds3

About 2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid

2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 104595583) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid
PubChem CID104595583
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCCC1(C)C(=O)O
InChIInChI=1S/C13H21N3O4S/c1-9-11(10(2)15(4)14-9)21(19,20)16-8-6-5-7-13(16,3)12(17)18/h5-8H2,1-4H3,(H,17,18)
InChIKeySBVWYIQSNWSRFO-UHFFFAOYSA-N
XLogP1.05
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid (CID 104595583) is 2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid is Cc1nn(C)c(C)c1S(=O)(=O)N1CCCCC1(C)C(=O)O.
What is the InChIKey of 2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is SBVWYIQSNWSRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9-11(10(2)15(4)14-9)21(19,20)16-8-6-5-7-13(16,3)12(17)18/h5-8H2,1-4H3,(H,17,18).
What are the key properties of 2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid?
2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 315.40 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).