5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride

C5H6Cl2N2O2S — CID 168797531

IUPAC5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride
SMILES[2H]C([2H])([2H])n1nc(C)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C5H6Cl2N2O2S/c1-3-4(12(7,10)11)5(6)9(2)8-3/h1-2H3/i2D3
InChIKeyHWGVUNSKAPCFNF-BMSJAHLVSA-N
MW232.11 g/mol
LogP1.31
Rot. Bonds2

About 5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride

5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride (PubChem CID 168797531) has the molecular formula C5H6Cl2N2O2S and a molecular weight of 232.11 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride
PubChem CID168797531
Molecular FormulaC5H6Cl2N2O2S
Molecular Weight232.11 g/mol
Exact Mass230.97
IUPAC Name5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride
SMILES[2H]C([2H])([2H])n1nc(C)c(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C5H6Cl2N2O2S/c1-3-4(12(7,10)11)5(6)9(2)8-3/h1-2H3/i2D3
InChIKeyHWGVUNSKAPCFNF-BMSJAHLVSA-N
XLogP1.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride (CID 168797531) is 5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride is [2H]C([2H])([2H])n1nc(C)c(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is HWGVUNSKAPCFNF-BMSJAHLVSA-N. The full InChI is InChI=1S/C5H6Cl2N2O2S/c1-3-4(12(7,10)11)5(6)9(2)8-3/h1-2H3/i2D3.
What are the key properties of 5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride?
5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 232.11 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 168797531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).