ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate

C9H12N4O4S — CID 104593262

IUPACethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1nn(C)cc1C#N
InChIInChI=1S/C9H12N4O4S/c1-3-17-8(14)6-18(15,16)12-9-7(4-10)5-13(2)11-9/h5H,3,6H2,1-2H3,(H,11,12)
InChIKeyLHDROQWPGJZVAB-UHFFFAOYSA-N
MW272.29 g/mol
LogP-0.40
Rot. Bonds5

About ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate

ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate (PubChem CID 104593262) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate
PubChem CID104593262
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC Nameethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Nc1nn(C)cc1C#N
InChIInChI=1S/C9H12N4O4S/c1-3-17-8(14)6-18(15,16)12-9-7(4-10)5-13(2)11-9/h5H,3,6H2,1-2H3,(H,11,12)
InChIKeyLHDROQWPGJZVAB-UHFFFAOYSA-N
XLogP-0.40
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate?
The IUPAC name of ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate (CID 104593262) is ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate.
What is the SMILES notation for ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate?
The canonical SMILES for ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate is CCOC(=O)CS(=O)(=O)Nc1nn(C)cc1C#N.
What is the InChIKey of ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate?
The InChIKey is LHDROQWPGJZVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4S/c1-3-17-8(14)6-18(15,16)12-9-7(4-10)5-13(2)11-9/h5H,3,6H2,1-2H3,(H,11,12).
What are the key properties of ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate?
ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate has a molecular weight of 272.29 g/mol, XLogP of -0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-cyano-1-methylpyrazol-3-yl)sulfamoyl]acetate is sourced from PubChem (CID 104593262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).