2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid

C7H10N2O2S — CID 62409331

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)n(C)n1
InChIInChI=1S/C7H10N2O2S/c1-5-3-6(9(2)8-5)12-4-7(10)11/h3H,4H2,1-2H3,(H,10,11)
InChIKeyQZMSLHUFFDBMSU-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.91
Rot. Bonds3

About 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid

2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid (PubChem CID 62409331) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid
PubChem CID62409331
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid
SMILESCc1cc(SCC(=O)O)n(C)n1
InChIInChI=1S/C7H10N2O2S/c1-5-3-6(9(2)8-5)12-4-7(10)11/h3H,4H2,1-2H3,(H,10,11)
InChIKeyQZMSLHUFFDBMSU-UHFFFAOYSA-N
XLogP0.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid (CID 62409331) is 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid is Cc1cc(SCC(=O)O)n(C)n1.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid?
The InChIKey is QZMSLHUFFDBMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-5-3-6(9(2)8-5)12-4-7(10)11/h3H,4H2,1-2H3,(H,10,11).
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid?
2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid has a molecular weight of 186.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid is sourced from PubChem (CID 62409331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).