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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Related Compounds

1-(2,6-dichlorophenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595612
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 79001470
4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carbothioamide
CID 107161279
1-(azepan-1-ylsulfonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595620
2-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 65071221
1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595678
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595640
4-(3,3-difluoroazetidin-1-yl)sulfonyl-1,3,5-trimethylpyrazole
CID 122269495
1-[(2-ethyl-1H-imidazol-5-yl)sulfonyl]-2-methylpiperidine-2-carboxylic acid
CID 104595659
2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 121184119
N-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 62061935
1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-diazepane
CID 43361719

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).