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

C9H11N3O4S — CID 43513629

IUPAC3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESC#CCNS(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C9H11N3O4S/c1-2-4-11-17(15,16)8-6-10-12(7-8)5-3-9(13)14/h1,6-7,11H,3-5H2,(H,13,14)
InChIKeyBCIFATWPLXFVBH-UHFFFAOYSA-N
MW257.27 g/mol
LogP-0.73
Rot. Bonds6

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

3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid (PubChem CID 43513629) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is 3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid
PubChem CID43513629
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Name3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESC#CCNS(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C9H11N3O4S/c1-2-4-11-17(15,16)8-6-10-12(7-8)5-3-9(13)14/h1,6-7,11H,3-5H2,(H,13,14)
InChIKeyBCIFATWPLXFVBH-UHFFFAOYSA-N
XLogP-0.73
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(ethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513520
3-[4-[[(2S)-2-hydroxypropyl]sulfamoyl]pyrazol-1-yl]propanoic acid
CID 107216092
3-[4-(2-methylsulfonylethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 60919802
3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 55102482
3-[4-(prop-2-enylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513626
3-[4-(2-methylbutylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 55108808
3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513674
3-[4-(3-hydroxybutylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 64927716
3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid
CID 65105497
3-[4-[(1-methylpyrazol-4-yl)methylsulfamoyl]pyrazol-1-yl]propanoic acid
CID 61349658
3-[4-(4-hydroxybutylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 106840456
3-[4-(pyrimidin-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513624

Frequently Asked Questions

What is the IUPAC name of 3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid (CID 43513629) is 3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid is C#CCNS(=O)(=O)c1cnn(CCC(=O)O)c1.
What is the InChIKey of 3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid?
The InChIKey is BCIFATWPLXFVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-2-4-11-17(15,16)8-6-10-12(7-8)5-3-9(13)14/h1,6-7,11H,3-5H2,(H,13,14).
What are the key properties of 3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid?
3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid has a molecular weight of 257.27 g/mol, XLogP of -0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 43513629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).