1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid

C13H19N3O6S — CID 122105623

IUPAC1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C13H19N3O6S/c1-3-22-13(19)10-5-14-15-11(10)23(20,21)16-6-8(2)4-9(7-16)12(17)18/h5,8-9H,3-4,6-7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyPHZJMSGYYLHPHA-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.32
Rot. Bonds5

About 1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid

1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105623) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is 1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122105623
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C13H19N3O6S/c1-3-22-13(19)10-5-14-15-11(10)23(20,21)16-6-8(2)4-9(7-16)12(17)18/h5,8-9H,3-4,6-7H2,1-2H3,(H,14,15)(H,17,18)
InChIKeyPHZJMSGYYLHPHA-UHFFFAOYSA-N
XLogP0.32
TPSA129.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(2-methylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 115611985
ethyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 60910759
ethyl 5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 63165064
(2S,3S)-1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105369
ethyl 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-1H-pyrazole-4-carboxylate
CID 60911934
ethyl 5-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate;hydrochloride
CID 119990366
ethyl 5-[(2S)-2-tert-butylmorpholin-4-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 125139928
ethyl 5-[2-(hydroxymethyl)piperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 60911817
ethyl 5-(2-methylpiperazin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 119969798
ethyl 5-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
CID 27651859
ethyl 5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-1H-pyrazole-4-carboxylate
CID 115683085
ethyl 5-(cyclopropylmethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60727337

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid (CID 122105623) is 1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid is CCOC(=O)c1cn[nH]c1S(=O)(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is PHZJMSGYYLHPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-3-22-13(19)10-5-14-15-11(10)23(20,21)16-6-8(2)4-9(7-16)12(17)18/h5,8-9H,3-4,6-7H2,1-2H3,(H,14,15)(H,17,18).
What are the key properties of 1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid?
1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 345.38 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).