5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid

C12H13N3O4S — CID 20983621

IUPAC5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid
SMILESCN(c1c(C(=O)O)cnn1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13N3O4S/c1-14-11(10(8-13-14)12(16)17)15(2)20(18,19)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,17)
InChIKeyJGTKQOOUBATVCQ-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.94
Rot. Bonds4

About 5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid

5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid (PubChem CID 20983621) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid
PubChem CID20983621
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid
SMILESCN(c1c(C(=O)O)cnn1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H13N3O4S/c1-14-11(10(8-13-14)12(16)17)15(2)20(18,19)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,17)
InChIKeyJGTKQOOUBATVCQ-UHFFFAOYSA-N
XLogP0.94
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789235
N-[(2-chlorophenyl)methyl]-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789226
5-(dimethylsulfamoyl)-1-methylpyrazole-4-carboxylic acid
CID 122673465
N-(2-methoxyethyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789220
N-(2,3-dichlorophenyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789206
N-(2-chloro-3-pyridinyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789287
methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate
CID 108802252
ethyl 1-methyl-5-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]pyrazole-4-carboxylate
CID 108802199
2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid
CID 108802205
1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 108802223
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
N-(3-chloro-4-fluorophenyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108802110

Frequently Asked Questions

What is the IUPAC name of 5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid (CID 20983621) is 5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid is CN(c1c(C(=O)O)cnn1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is JGTKQOOUBATVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c1-14-11(10(8-13-14)12(16)17)15(2)20(18,19)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,16,17).
What are the key properties of 5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid?
5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzenesulfonyl(methyl)amino]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 20983621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).