3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid

C9H12N4O4S — CID 55102482

IUPAC3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESN#CCCNS(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C9H12N4O4S/c10-3-1-4-12-18(16,17)8-6-11-13(7-8)5-2-9(14)15/h6-7,12H,1-2,4-5H2,(H,14,15)
InChIKeyOWPIOCGBBXCMHB-UHFFFAOYSA-N
MW272.29 g/mol
LogP-0.45
Rot. Bonds7

About 3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid

3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid (PubChem CID 55102482) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is 3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid
PubChem CID55102482
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC Name3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESN#CCCNS(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C9H12N4O4S/c10-3-1-4-12-18(16,17)8-6-11-13(7-8)5-2-9(14)15/h6-7,12H,1-2,4-5H2,(H,14,15)
InChIKeyOWPIOCGBBXCMHB-UHFFFAOYSA-N
XLogP-0.45
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-hydroxybutylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 106840456
3-[4-(2-methylsulfonylethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 60919802
3-[4-(ethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513520
3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513629
3-[4-(3-hydroxybutylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 64927716
3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513674
3-[4-(prop-2-enylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513626
3-[4-[[(2S)-2-hydroxypropyl]sulfamoyl]pyrazol-1-yl]propanoic acid
CID 107216092
3-[4-[2-cyanoethyl(ethyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 60950772
3-[4-[2-(1H-1,2,4-triazol-5-yl)ethylsulfamoyl]pyrazol-1-yl]propanoic acid
CID 64548195
3-[4-(2-methylbutylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 55108808
3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 65105497

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid (CID 55102482) is 3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid is N#CCCNS(=O)(=O)c1cnn(CCC(=O)O)c1.
What is the InChIKey of 3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid?
The InChIKey is OWPIOCGBBXCMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4S/c10-3-1-4-12-18(16,17)8-6-11-13(7-8)5-2-9(14)15/h6-7,12H,1-2,4-5H2,(H,14,15).
What are the key properties of 3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid?
3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid has a molecular weight of 272.29 g/mol, XLogP of -0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 55102482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).