1-acetylpyrazole-3-sulfonyl chloride

C5H5ClN2O3S — CID 58905441

IUPAC1-acetylpyrazole-3-sulfonyl chloride
SMILESCC(=O)n1ccc(S(=O)(=O)Cl)n1
InChIInChI=1S/C5H5ClN2O3S/c1-4(9)8-3-2-5(7-8)12(6,10)11/h2-3H,1H3
InChIKeyAURFFLWMWYIDET-UHFFFAOYSA-N
MW208.63 g/mol
LogP0.47
Rot. Bonds1

About 1-acetylpyrazole-3-sulfonyl chloride

1-acetylpyrazole-3-sulfonyl chloride (PubChem CID 58905441) has the molecular formula C5H5ClN2O3S and a molecular weight of 208.63 g/mol. Its IUPAC name is 1-acetylpyrazole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-acetylpyrazole-3-sulfonyl chloride
PubChem CID58905441
Molecular FormulaC5H5ClN2O3S
Molecular Weight208.63 g/mol
Exact Mass207.97
IUPAC Name1-acetylpyrazole-3-sulfonyl chloride
SMILESCC(=O)n1ccc(S(=O)(=O)Cl)n1
InChIInChI=1S/C5H5ClN2O3S/c1-4(9)8-3-2-5(7-8)12(6,10)11/h2-3H,1H3
InChIKeyAURFFLWMWYIDET-UHFFFAOYSA-N
XLogP0.47
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.63
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetylpyrazole-3-sulfonyl chloride?
The IUPAC name of 1-acetylpyrazole-3-sulfonyl chloride (CID 58905441) is 1-acetylpyrazole-3-sulfonyl chloride.
What is the SMILES notation for 1-acetylpyrazole-3-sulfonyl chloride?
The canonical SMILES for 1-acetylpyrazole-3-sulfonyl chloride is CC(=O)n1ccc(S(=O)(=O)Cl)n1.
What is the InChIKey of 1-acetylpyrazole-3-sulfonyl chloride?
The InChIKey is AURFFLWMWYIDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O3S/c1-4(9)8-3-2-5(7-8)12(6,10)11/h2-3H,1H3.
What are the key properties of 1-acetylpyrazole-3-sulfonyl chloride?
1-acetylpyrazole-3-sulfonyl chloride has a molecular weight of 208.63 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylpyrazole-3-sulfonyl chloride is sourced from PubChem (CID 58905441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).