3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid

C17H21N3O4S — CID 72875109

IUPAC3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCCn1nccc1S(=O)(=O)N1CCCC(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C17H21N3O4S/c1-2-20-16(8-9-18-20)25(23,24)19-10-4-7-15(12-19)13-5-3-6-14(11-13)17(21)22/h3,5-6,8-9,11,15H,2,4,7,10,12H2,1H3,(H,21,22)
InChIKeyUQYGOEZGDCKEGG-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.17
Rot. Bonds5

About 3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid

3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid (PubChem CID 72875109) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid
PubChem CID72875109
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid
SMILESCCn1nccc1S(=O)(=O)N1CCCC(c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C17H21N3O4S/c1-2-20-16(8-9-18-20)25(23,24)19-10-4-7-15(12-19)13-5-3-6-14(11-13)17(21)22/h3,5-6,8-9,11,15H,2,4,7,10,12H2,1H3,(H,21,22)
InChIKeyUQYGOEZGDCKEGG-UHFFFAOYSA-N
XLogP2.17
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3R)-1-methylsulfonylpiperidin-3-yl]benzoic acid
CID 97208003
3-[(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202781
3-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97202782
3-[(3R)-1-[ethyl(methyl)sulfamoyl]piperidin-3-yl]benzoic acid
CID 97195906
3-[(3R)-1-cyclopropylsulfonylpiperidin-3-yl]benzoic acid
CID 97191593
3-[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 72918439
3-[(3R)-1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97187404
N-[[(3S)-1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]methyl]pyridine-3-carboxamide
CID 97283559
1-[(3R)-3-(3-carboxyphenyl)piperidin-1-yl]sulfonylpiperidine-4-carboxylic acid
CID 97209556
3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]sulfonylbenzoic acid
CID 70768359
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-(1-methylsulfonylazetidin-3-yl)benzoic acid
CID 170992355

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid (CID 72875109) is 3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid is CCn1nccc1S(=O)(=O)N1CCCC(c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid?
The InChIKey is UQYGOEZGDCKEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-2-20-16(8-9-18-20)25(23,24)19-10-4-7-15(12-19)13-5-3-6-14(11-13)17(21)22/h3,5-6,8-9,11,15H,2,4,7,10,12H2,1H3,(H,21,22).
What are the key properties of 3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid?
3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid has a molecular weight of 363.44 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethylpyrazol-3-yl)sulfonylpiperidin-3-yl]benzoic acid is sourced from PubChem (CID 72875109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).