ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate

C10H16N2O5S — CID 82995312

IUPACethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(CCS(=O)(=O)CC)c1=O
InChIInChI=1S/C10H16N2O5S/c1-3-17-10(14)8-7-11-12(9(8)13)5-6-18(15,16)4-2/h7,11H,3-6H2,1-2H3
InChIKeyLNOCHUHUPCLYPK-UHFFFAOYSA-N
MW276.31 g/mol
LogP-0.21
Rot. Bonds6

About ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate

ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate (PubChem CID 82995312) has the molecular formula C10H16N2O5S and a molecular weight of 276.31 g/mol. Its IUPAC name is ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate
PubChem CID82995312
Molecular FormulaC10H16N2O5S
Molecular Weight276.31 g/mol
Exact Mass276.08
IUPAC Nameethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c[nH]n(CCS(=O)(=O)CC)c1=O
InChIInChI=1S/C10H16N2O5S/c1-3-17-10(14)8-7-11-12(9(8)13)5-6-18(15,16)4-2/h7,11H,3-6H2,1-2H3
InChIKeyLNOCHUHUPCLYPK-UHFFFAOYSA-N
XLogP-0.21
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate (CID 82995312) is ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate is CCOC(=O)c1c[nH]n(CCS(=O)(=O)CC)c1=O.
What is the InChIKey of ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate?
The InChIKey is LNOCHUHUPCLYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S/c1-3-17-10(14)8-7-11-12(9(8)13)5-6-18(15,16)4-2/h7,11H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate?
ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate has a molecular weight of 276.31 g/mol, XLogP of -0.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethylsulfonylethyl)-3-oxo-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 82995312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).