2-(1-ethylsulfonylpyrazol-3-yl)acetic acid

C7H10N2O4S — CID 71285851

IUPAC2-(1-ethylsulfonylpyrazol-3-yl)acetic acid
SMILESCCS(=O)(=O)n1ccc(CC(=O)O)n1
InChIInChI=1S/C7H10N2O4S/c1-2-14(12,13)9-4-3-6(8-9)5-7(10)11/h3-4H,2,5H2,1H3,(H,10,11)
InChIKeyIBKMRVYVUPTBGC-UHFFFAOYSA-N
MW218.23 g/mol
LogP-0.29
Rot. Bonds4

About 2-(1-ethylsulfonylpyrazol-3-yl)acetic acid

2-(1-ethylsulfonylpyrazol-3-yl)acetic acid (PubChem CID 71285851) has the molecular formula C7H10N2O4S and a molecular weight of 218.23 g/mol. Its IUPAC name is 2-(1-ethylsulfonylpyrazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-ethylsulfonylpyrazol-3-yl)acetic acid
PubChem CID71285851
Molecular FormulaC7H10N2O4S
Molecular Weight218.23 g/mol
Exact Mass218.04
IUPAC Name2-(1-ethylsulfonylpyrazol-3-yl)acetic acid
SMILESCCS(=O)(=O)n1ccc(CC(=O)O)n1
InChIInChI=1S/C7H10N2O4S/c1-2-14(12,13)9-4-3-6(8-9)5-7(10)11/h3-4H,2,5H2,1H3,(H,10,11)
InChIKeyIBKMRVYVUPTBGC-UHFFFAOYSA-N
XLogP-0.29
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonylpyrazol-3-yl)acetic acid?
The IUPAC name of 2-(1-ethylsulfonylpyrazol-3-yl)acetic acid (CID 71285851) is 2-(1-ethylsulfonylpyrazol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-ethylsulfonylpyrazol-3-yl)acetic acid?
The canonical SMILES for 2-(1-ethylsulfonylpyrazol-3-yl)acetic acid is CCS(=O)(=O)n1ccc(CC(=O)O)n1.
What is the InChIKey of 2-(1-ethylsulfonylpyrazol-3-yl)acetic acid?
The InChIKey is IBKMRVYVUPTBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4S/c1-2-14(12,13)9-4-3-6(8-9)5-7(10)11/h3-4H,2,5H2,1H3,(H,10,11).
What are the key properties of 2-(1-ethylsulfonylpyrazol-3-yl)acetic acid?
2-(1-ethylsulfonylpyrazol-3-yl)acetic acid has a molecular weight of 218.23 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonylpyrazol-3-yl)acetic acid is sourced from PubChem (CID 71285851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).