ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate

C8H11ClN2O5S — CID 15933827

IUPACethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(COC)c1S(=O)(=O)Cl
InChIInChI=1S/C8H11ClN2O5S/c1-3-16-8(12)6-4-10-11(5-15-2)7(6)17(9,13)14/h4H,3,5H2,1-2H3
InChIKeyLGSDSMLCDIZNOD-UHFFFAOYSA-N
MW282.70 g/mol
LogP0.59
Rot. Bonds5

About ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate

ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate (PubChem CID 15933827) has the molecular formula C8H11ClN2O5S and a molecular weight of 282.70 g/mol. Its IUPAC name is ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate
PubChem CID15933827
Molecular FormulaC8H11ClN2O5S
Molecular Weight282.70 g/mol
Exact Mass282.01
IUPAC Nameethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(COC)c1S(=O)(=O)Cl
InChIInChI=1S/C8H11ClN2O5S/c1-3-16-8(12)6-4-10-11(5-15-2)7(6)17(9,13)14/h4H,3,5H2,1-2H3
InChIKeyLGSDSMLCDIZNOD-UHFFFAOYSA-N
XLogP0.59
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate (CID 15933827) is ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(COC)c1S(=O)(=O)Cl.
What is the InChIKey of ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate?
The InChIKey is LGSDSMLCDIZNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O5S/c1-3-16-8(12)6-4-10-11(5-15-2)7(6)17(9,13)14/h4H,3,5H2,1-2H3.
What are the key properties of ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate?
ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate has a molecular weight of 282.70 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 15933827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).