5-chloro-1-ethylpyrazole-4-sulfonyl chloride

C5H6Cl2N2O2S — CID 84726098

IUPAC5-chloro-1-ethylpyrazole-4-sulfonyl chloride
SMILESCCn1ncc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C5H6Cl2N2O2S/c1-2-9-5(6)4(3-8-9)12(7,10)11/h3H,2H2,1H3
InChIKeyVECAXDAHYJAQEV-UHFFFAOYSA-N
MW229.09 g/mol
LogP1.48
Rot. Bonds2

About 5-chloro-1-ethylpyrazole-4-sulfonyl chloride

5-chloro-1-ethylpyrazole-4-sulfonyl chloride (PubChem CID 84726098) has the molecular formula C5H6Cl2N2O2S and a molecular weight of 229.09 g/mol. Its IUPAC name is 5-chloro-1-ethylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-chloro-1-ethylpyrazole-4-sulfonyl chloride
PubChem CID84726098
Molecular FormulaC5H6Cl2N2O2S
Molecular Weight229.09 g/mol
Exact Mass227.95
IUPAC Name5-chloro-1-ethylpyrazole-4-sulfonyl chloride
SMILESCCn1ncc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C5H6Cl2N2O2S/c1-2-9-5(6)4(3-8-9)12(7,10)11/h3H,2H2,1H3
InChIKeyVECAXDAHYJAQEV-UHFFFAOYSA-N
XLogP1.48
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.09
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-ethylpyrazole-4-sulfonyl chloride?
The IUPAC name of 5-chloro-1-ethylpyrazole-4-sulfonyl chloride (CID 84726098) is 5-chloro-1-ethylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-chloro-1-ethylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-chloro-1-ethylpyrazole-4-sulfonyl chloride is CCn1ncc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 5-chloro-1-ethylpyrazole-4-sulfonyl chloride?
The InChIKey is VECAXDAHYJAQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl2N2O2S/c1-2-9-5(6)4(3-8-9)12(7,10)11/h3H,2H2,1H3.
What are the key properties of 5-chloro-1-ethylpyrazole-4-sulfonyl chloride?
5-chloro-1-ethylpyrazole-4-sulfonyl chloride has a molecular weight of 229.09 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-ethylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 84726098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).