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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Related Compounds

ethyl 1-methyl-5-(pyridin-1-ium-1-carbonylsulfamoyl)pyrazole-4-carboxylate
CID 19438398
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamothioylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 14152126
ethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364395
ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate
CID 15933828
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
ethyl 5-(2-fluoroethoxy)-1-methylpyrazole-4-carboxylate
CID 119054970
ethyl 5-[[cyclopropyl(methyl)amino]methyl]-1-methylpyrazole-4-carboxylate
CID 116631754
ethyl 1-methyl-5-[(3,4,5-trimethylpyrazol-1-yl)methyl]pyrazole-4-carboxylate
CID 116630254
ethyl 5-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 14577225
ethyl 5-[(3-ethylpentan-3-ylamino)methyl]-1-methylpyrazole-4-carboxylate
CID 116631277
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629704

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).