3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid

C11H16N4O4S — CID 60950772

IUPAC3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESCCN(CCC#N)S(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C11H16N4O4S/c1-2-15(6-3-5-12)20(18,19)10-8-13-14(9-10)7-4-11(16)17/h8-9H,2-4,6-7H2,1H3,(H,16,17)
InChIKeyJLXSZZPORKADJH-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.28
Rot. Bonds8

About 3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid

3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 60950772) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
PubChem CID60950772
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESCCN(CCC#N)S(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C11H16N4O4S/c1-2-15(6-3-5-12)20(18,19)10-8-13-14(9-10)7-4-11(16)17/h8-9H,2-4,6-7H2,1H3,(H,16,17)
InChIKeyJLXSZZPORKADJH-UHFFFAOYSA-N
XLogP0.28
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid (CID 60950772) is 3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid is CCN(CCC#N)S(=O)(=O)c1cnn(CCC(=O)O)c1.
What is the InChIKey of 3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is JLXSZZPORKADJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-2-15(6-3-5-12)20(18,19)10-8-13-14(9-10)7-4-11(16)17/h8-9H,2-4,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 60950772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).