5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid

C10H16N2O4S — CID 116630464

IUPAC5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H16N2O4S/c1-10(2,3)17(15,16)6-8-7(9(13)14)5-11-12(8)4/h5H,6H2,1-4H3,(H,13,14)
InChIKeyKQHYOAKPVQXJLI-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.83
Rot. Bonds3

About 5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid

5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630464) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID116630464
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C10H16N2O4S/c1-10(2,3)17(15,16)6-8-7(9(13)14)5-11-12(8)4/h5H,6H2,1-4H3,(H,13,14)
InChIKeyKQHYOAKPVQXJLI-UHFFFAOYSA-N
XLogP0.83
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid
CID 116630442
5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630467
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 116629642
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 114790046
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 106190175
5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631574
5-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631019
5-(tert-butylsulfamoylamino)-1-methylpyrazole-4-carboxylic acid
CID 114805357
1-methyl-5-[(2-oxopyrrolidin-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630146
5-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630352

Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid (CID 116630464) is 5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CS(=O)(=O)C(C)(C)C.
What is the InChIKey of 5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is KQHYOAKPVQXJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-10(2,3)17(15,16)6-8-7(9(13)14)5-11-12(8)4/h5H,6H2,1-4H3,(H,13,14).
What are the key properties of 5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid?
5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).