5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid

C9H14N2O5S — CID 116630467

IUPAC5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCOCCS(=O)(=O)Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C9H14N2O5S/c1-11-8(7(5-10-11)9(12)13)6-17(14,15)4-3-16-2/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyUIRWAHKIWDGSAJ-UHFFFAOYSA-N
MW262.29 g/mol
LogP-0.32
Rot. Bonds6

About 5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid

5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630467) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
PubChem CID116630467
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC Name5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
SMILESCOCCS(=O)(=O)Cc1c(C(=O)O)cnn1C
InChIInChI=1S/C9H14N2O5S/c1-11-8(7(5-10-11)9(12)13)6-17(14,15)4-3-16-2/h5H,3-4,6H2,1-2H3,(H,12,13)
InChIKeyUIRWAHKIWDGSAJ-UHFFFAOYSA-N
XLogP-0.32
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-chlorophenyl)methylsulfonylmethyl]-1-methylpyrazole-4-carboxylic acid
CID 114790046
5-(tert-butylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630464
5-(3-methoxypropylsulfanylmethyl)-1-methylpyrazole-4-carboxylic acid
CID 116630063
5-[[ethyl(2-methoxyethyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631920
5-(2-methoxyethylamino)-1-methylpyrazole-4-carboxylic acid
CID 142758448
1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrazole-4-carboxylic acid
CID 116630442
5-(1-methoxypropan-2-yloxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 116629778
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631280
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 116629642
1-methyl-5-(2-propoxyethoxymethyl)pyrazole-4-carboxylic acid
CID 116629771

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid (CID 116630467) is 5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid is COCCS(=O)(=O)Cc1c(C(=O)O)cnn1C.
What is the InChIKey of 5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid?
The InChIKey is UIRWAHKIWDGSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5S/c1-11-8(7(5-10-11)9(12)13)6-17(14,15)4-3-16-2/h5H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of 5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid?
5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid has a molecular weight of 262.29 g/mol, XLogP of -0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylsulfonylmethyl)-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).