1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid

C13H21N3O5S — CID 122105832

IUPAC1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOCCn1cc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cn1
InChIInChI=1S/C13H21N3O5S/c1-10-5-11(13(17)18)8-16(7-10)22(19,20)12-6-14-15(9-12)3-4-21-2/h6,9-11H,3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyCNDCBAPEMZMOEM-UHFFFAOYSA-N
MW331.39 g/mol
LogP0.26
Rot. Bonds6

About 1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid

1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105832) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105832
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCOCCn1cc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cn1
InChIInChI=1S/C13H21N3O5S/c1-10-5-11(13(17)18)8-16(7-10)22(19,20)12-6-14-15(9-12)3-4-21-2/h6,9-11H,3-5,7-8H2,1-2H3,(H,17,18)
InChIKeyCNDCBAPEMZMOEM-UHFFFAOYSA-N
XLogP0.26
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-methoxyethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105655
3-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid
CID 79188745
1-[3-(methoxymethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105911
3-[4-(3-methylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid
CID 61225613
1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105659
(4aR,8aR)-1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 75389859
(3aR,5S,6S,7aS)-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 56899644
1-[2-(2-methoxyethoxy)ethylsulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105820
5-methyl-1-(3,4,5-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 122105614
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106212
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-[2-methoxyethyl(methyl)sulfamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122105789

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105832) is 1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid is COCCn1cc(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)cn1.
What is the InChIKey of 1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is CNDCBAPEMZMOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-10-5-11(13(17)18)8-16(7-10)22(19,20)12-6-14-15(9-12)3-4-21-2/h6,9-11H,3-5,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)pyrazol-4-yl]sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).