ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate

C8H12N2O4S — CID 58486417

IUPACethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1S(C)(=O)=O
InChIInChI=1S/C8H12N2O4S/c1-4-14-8(11)6-5-9-10(2)7(6)15(3,12)13/h5H,4H2,1-3H3
InChIKeyRBIBRQJTPQRSBH-UHFFFAOYSA-N
MW232.26 g/mol
LogP0.00
Rot. Bonds3

About ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate

ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate (PubChem CID 58486417) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate
PubChem CID58486417
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Nameethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1S(C)(=O)=O
InChIInChI=1S/C8H12N2O4S/c1-4-14-8(11)6-5-9-10(2)7(6)15(3,12)13/h5H,4H2,1-3H3
InChIKeyRBIBRQJTPQRSBH-UHFFFAOYSA-N
XLogP0.00
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate (CID 58486417) is ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1S(C)(=O)=O.
What is the InChIKey of ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate?
The InChIKey is RBIBRQJTPQRSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4S/c1-4-14-8(11)6-5-9-10(2)7(6)15(3,12)13/h5H,4H2,1-3H3.
What are the key properties of ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate?
ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate has a molecular weight of 232.26 g/mol, XLogP of 0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-methylsulfonylpyrazole-4-carboxylate is sourced from PubChem (CID 58486417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).