1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid

C16H19N3O4S — CID 138044069

IUPAC1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1CCCC(n2cc(C(=O)O)cn2)C1
InChIInChI=1S/C16H19N3O4S/c1-12-5-2-3-7-15(12)24(22,23)18-8-4-6-14(11-18)19-10-13(9-17-19)16(20)21/h2-3,5,7,9-10,14H,4,6,8,11H2,1H3,(H,20,21)
InChIKeyAFDUPNWUOBOBIB-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.92
Rot. Bonds4

About 1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid

1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid (PubChem CID 138044069) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
PubChem CID138044069
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
SMILESCc1ccccc1S(=O)(=O)N1CCCC(n2cc(C(=O)O)cn2)C1
InChIInChI=1S/C16H19N3O4S/c1-12-5-2-3-7-15(12)24(22,23)18-8-4-6-14(11-18)19-10-13(9-17-19)16(20)21/h2-3,5,7,9-10,14H,4,6,8,11H2,1H3,(H,20,21)
InChIKeyAFDUPNWUOBOBIB-UHFFFAOYSA-N
XLogP1.92
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(5-chloro-4-methylthiophen-2-yl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
CID 132972667
1-[1-(4,4,4-trifluoro-2-methylbutyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid
CID 131961482
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79476883
1-[1-(3-methylbenzoyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 166193415
2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
1-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]pyrazole-4-carboxylic acid
CID 75514798
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
1-(1-quinolin-8-ylsulfonylpyrrolidin-3-yl)pyrazole-4-carboxamide
CID 126947951
3-tert-butyl-1-(2-methylphenyl)sulfonylpyrrolidine
CID 113415005
2-[(3S)-1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazine
CID 95829531

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid (CID 138044069) is 1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid is Cc1ccccc1S(=O)(=O)N1CCCC(n2cc(C(=O)O)cn2)C1.
What is the InChIKey of 1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid?
The InChIKey is AFDUPNWUOBOBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-12-5-2-3-7-15(12)24(22,23)18-8-4-6-14(11-18)19-10-13(9-17-19)16(20)21/h2-3,5,7,9-10,14H,4,6,8,11H2,1H3,(H,20,21).
What are the key properties of 1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid?
1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid has a molecular weight of 349.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 138044069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).