ethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate

C7H9ClN2O4S — CID 10977963

IUPACethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1S(=O)(=O)Cl
InChIInChI=1S/C7H9ClN2O4S/c1-3-14-7(11)5-4-9-10(2)6(5)15(8,12)13/h4H,3H2,1-2H3
InChIKeyBXPQVOSHELHKSE-UHFFFAOYSA-N
MW252.68 g/mol
LogP0.52
Rot. Bonds3

About ethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate

ethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate (PubChem CID 10977963) has the molecular formula C7H9ClN2O4S and a molecular weight of 252.68 g/mol. Its IUPAC name is ethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate
PubChem CID10977963
Molecular FormulaC7H9ClN2O4S
Molecular Weight252.68 g/mol
Exact Mass252.00
IUPAC Nameethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1S(=O)(=O)Cl
InChIInChI=1S/C7H9ClN2O4S/c1-3-14-7(11)5-4-9-10(2)6(5)15(8,12)13/h4H,3H2,1-2H3
InChIKeyBXPQVOSHELHKSE-UHFFFAOYSA-N
XLogP0.52
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate (CID 10977963) is ethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1S(=O)(=O)Cl.
What is the InChIKey of ethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate?
The InChIKey is BXPQVOSHELHKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O4S/c1-3-14-7(11)5-4-9-10(2)6(5)15(8,12)13/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate?
ethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate has a molecular weight of 252.68 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 10977963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).