5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride

C13H20Cl2N2O2S — CID 82918298

IUPAC5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride
SMILESCC(C)c1nn(C2CCCCCC2)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C13H20Cl2N2O2S/c1-9(2)11-12(20(15,18)19)13(14)17(16-11)10-7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3
InChIKeyCJWHUMKWAOQYKK-UHFFFAOYSA-N
MW339.29 g/mol
LogP4.48
Rot. Bonds3

About 5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride

5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride (PubChem CID 82918298) has the molecular formula C13H20Cl2N2O2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride
PubChem CID82918298
Molecular FormulaC13H20Cl2N2O2S
Molecular Weight339.29 g/mol
Exact Mass338.06
IUPAC Name5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride
SMILESCC(C)c1nn(C2CCCCCC2)c(Cl)c1S(=O)(=O)Cl
InChIInChI=1S/C13H20Cl2N2O2S/c1-9(2)11-12(20(15,18)19)13(14)17(16-11)10-7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3
InChIKeyCJWHUMKWAOQYKK-UHFFFAOYSA-N
XLogP4.48
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride?
The IUPAC name of 5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride (CID 82918298) is 5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride is CC(C)c1nn(C2CCCCCC2)c(Cl)c1S(=O)(=O)Cl.
What is the InChIKey of 5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride?
The InChIKey is CJWHUMKWAOQYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Cl2N2O2S/c1-9(2)11-12(20(15,18)19)13(14)17(16-11)10-7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride?
5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride has a molecular weight of 339.29 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-cycloheptyl-3-propan-2-ylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82918298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).