1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid

C14H23N3O4S — CID 122105803

IUPAC1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCCn1nc(C)c(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c1C
InChIInChI=1S/C14H23N3O4S/c1-5-17-11(4)13(10(3)15-17)22(20,21)16-7-9(2)6-12(8-16)14(18)19/h9,12H,5-8H2,1-4H3,(H,18,19)
InChIKeyMAANGOXWFWLCJP-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.25
Rot. Bonds4

About 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid

1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 122105803) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
PubChem CID122105803
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
SMILESCCn1nc(C)c(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c1C
InChIInChI=1S/C14H23N3O4S/c1-5-17-11(4)13(10(3)15-17)22(20,21)16-7-9(2)6-12(8-16)14(18)19/h9,12H,5-8H2,1-4H3,(H,18,19)
InChIKeyMAANGOXWFWLCJP-UHFFFAOYSA-N
XLogP1.25
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105677
1-(1,3-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106212
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106094
(3S,4S)-1-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103858
1-(2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105581
5-methyl-1-(3-methylthiophen-2-yl)sulfonylpiperidine-3-carboxylic acid
CID 122105889
1-(1,2-dimethylimidazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105659
2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylbenzimidazole
CID 154581565
1-(3,4-dimethylphenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105508
1-(4-cyano-2,6-difluorophenyl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105867
1-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)sulfonyl]-5-methylpiperidine-3-carboxylic acid
CID 122105623
(3S)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 79001470

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid (CID 122105803) is 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid is CCn1nc(C)c(S(=O)(=O)N2CC(C)CC(C(=O)O)C2)c1C.
What is the InChIKey of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is MAANGOXWFWLCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-5-17-11(4)13(10(3)15-17)22(20,21)16-7-9(2)6-12(8-16)14(18)19/h9,12H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid?
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 329.42 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).