5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid

C8H10N2O5S — CID 117218926

IUPAC5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid
SMILESCCS(=O)(=O)C(=O)c1c(C(=O)O)cnn1C
InChIInChI=1S/C8H10N2O5S/c1-3-16(14,15)8(13)6-5(7(11)12)4-9-10(6)2/h4H,3H2,1-2H3,(H,11,12)
InChIKeyQVKVSXYXSLNWQX-UHFFFAOYSA-N
MW246.24 g/mol
LogP-0.31
Rot. Bonds3

About 5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid

5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid (PubChem CID 117218926) has the molecular formula C8H10N2O5S and a molecular weight of 246.24 g/mol. Its IUPAC name is 5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid
PubChem CID117218926
Molecular FormulaC8H10N2O5S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Name5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid
SMILESCCS(=O)(=O)C(=O)c1c(C(=O)O)cnn1C
InChIInChI=1S/C8H10N2O5S/c1-3-16(14,15)8(13)6-5(7(11)12)4-9-10(6)2/h4H,3H2,1-2H3,(H,11,12)
InChIKeyQVKVSXYXSLNWQX-UHFFFAOYSA-N
XLogP-0.31
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
(5-amino-1-methylpyrazol-4-yl)-ethylsulfonylmethanone
CID 117213604
5-(ethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623680
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-(dimethylsulfamoyl)-1-methylpyrazole-4-carboxylic acid
CID 122673465
5-[ethyl(phenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19623720
5-(ethylsulfamoylamino)-1-methylpyrazole-4-carboxylic acid
CID 114805356
5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630464
5-(3,5-dimethylpiperidine-1-carbonyl)-1-methylpyrazole-4-carboxylic acid
CID 19623713
5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494189
1-methyl-5-[methyl(phenyl)carbamoyl]pyrazole-4-carboxylic acid
CID 19623708
1-methyl-5-(propanoylamino)pyrazole-4-carboxylic acid
CID 110477561

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid (CID 117218926) is 5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid is CCS(=O)(=O)C(=O)c1c(C(=O)O)cnn1C.
What is the InChIKey of 5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid?
The InChIKey is QVKVSXYXSLNWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S/c1-3-16(14,15)8(13)6-5(7(11)12)4-9-10(6)2/h4H,3H2,1-2H3,(H,11,12).
What are the key properties of 5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid?
5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid has a molecular weight of 246.24 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonylcarbonyl-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 117218926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).