3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid

C12H19N3O4S — CID 62034756

IUPAC3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCCC1CCN(S(=O)(=O)c2n[nH]c(C)c2C(=O)O)CC1
InChIInChI=1S/C12H19N3O4S/c1-3-9-4-6-15(7-5-9)20(18,19)11-10(12(16)17)8(2)13-14-11/h9H,3-7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyQWVLTDAHMCVCNA-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.23
Rot. Bonds4

About 3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid

3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid (PubChem CID 62034756) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid
PubChem CID62034756
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid
SMILESCCC1CCN(S(=O)(=O)c2n[nH]c(C)c2C(=O)O)CC1
InChIInChI=1S/C12H19N3O4S/c1-3-9-4-6-15(7-5-9)20(18,19)11-10(12(16)17)8(2)13-14-11/h9H,3-7H2,1-2H3,(H,13,14)(H,16,17)
InChIKeyQWVLTDAHMCVCNA-UHFFFAOYSA-N
XLogP1.23
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-3-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid
CID 62032946
5-methyl-3-(3-methylmorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylic acid
CID 62034394
3-(dimethylsulfamoyl)-5-methyl-1H-pyrazole-4-carboxylic acid
CID 62033307
N-[[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]methyl]propan-1-amine
CID 63880352
5-(3-ethylpyrrolidin-1-yl)sulfonyl-1H-pyrazole
CID 102693338
4-(aminomethyl)-N-(4-ethylcyclohexyl)-5-methyl-1H-pyrazole-3-sulfonamide
CID 106053103
3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 114948660
[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-5-methyl-1H-pyrazol-4-yl]methanol
CID 115562747
N-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]-2-ethylbutanamide
CID 108561912
2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]ethanol
CID 115901977
1-[[3-(chloromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl]-4-propan-2-ylpiperidine
CID 103504223
5-methyl-3-[methyl(phenyl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 62034752

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid (CID 62034756) is 3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid is CCC1CCN(S(=O)(=O)c2n[nH]c(C)c2C(=O)O)CC1.
What is the InChIKey of 3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid?
The InChIKey is QWVLTDAHMCVCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-9-4-6-15(7-5-9)20(18,19)11-10(12(16)17)8(2)13-14-11/h9H,3-7H2,1-2H3,(H,13,14)(H,16,17).
What are the key properties of 3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid?
3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperidin-1-yl)sulfonyl-5-methyl-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 62034756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).