5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride

C9H14Cl2N2O4S2 — CID 82919030

IUPAC5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride
SMILESCCCc1nn(CCS(C)(=O)=O)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C9H14Cl2N2O4S2/c1-3-4-7-8(19(11,16)17)9(10)13(12-7)5-6-18(2,14)15/h3-6H2,1-2H3
InChIKeyTUTKGJDYBSSOTK-UHFFFAOYSA-N
MW349.26 g/mol
LogP1.46
Rot. Bonds6

About 5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride

5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride (PubChem CID 82919030) has the molecular formula C9H14Cl2N2O4S2 and a molecular weight of 349.26 g/mol. Its IUPAC name is 5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride
PubChem CID82919030
Molecular FormulaC9H14Cl2N2O4S2
Molecular Weight349.26 g/mol
Exact Mass347.98
IUPAC Name5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride
SMILESCCCc1nn(CCS(C)(=O)=O)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C9H14Cl2N2O4S2/c1-3-4-7-8(19(11,16)17)9(10)13(12-7)5-6-18(2,14)15/h3-6H2,1-2H3
InChIKeyTUTKGJDYBSSOTK-UHFFFAOYSA-N
XLogP1.46
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride?
The IUPAC name of 5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride (CID 82919030) is 5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride is CCCc1nn(CCS(C)(=O)=O)c(Cl)c1S(=O)(=O)Cl.
What is the InChIKey of 5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride?
The InChIKey is TUTKGJDYBSSOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Cl2N2O4S2/c1-3-4-7-8(19(11,16)17)9(10)13(12-7)5-6-18(2,14)15/h3-6H2,1-2H3.
What are the key properties of 5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride?
5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride has a molecular weight of 349.26 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-methylsulfonylethyl)-3-propylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82919030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).