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

C12H21N3O4S — CID 43513674

IUPAC3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESCCCCCCNS(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C12H21N3O4S/c1-2-3-4-5-7-14-20(18,19)11-9-13-15(10-11)8-6-12(16)17/h9-10,14H,2-8H2,1H3,(H,16,17)
InChIKeyAQEVMQHKXQAXRU-UHFFFAOYSA-N
MW303.38 g/mol
LogP1.22
Rot. Bonds10

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

3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid (PubChem CID 43513674) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid
PubChem CID43513674
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid
SMILESCCCCCCNS(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C12H21N3O4S/c1-2-3-4-5-7-14-20(18,19)11-9-13-15(10-11)8-6-12(16)17/h9-10,14H,2-8H2,1H3,(H,16,17)
InChIKeyAQEVMQHKXQAXRU-UHFFFAOYSA-N
XLogP1.22
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(ethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513520
3-[4-(2-methylsulfonylethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 60919802
1-[2-(ethylamino)ethyl]-N-pentylpyrazole-4-sulfonamide
CID 106058154
1-[3-(methylamino)propyl]-N-pentylpyrazole-4-sulfonamide
CID 106058189
3-[4-(3-hydroxybutylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 64927716
3-[4-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 55102482
3-[4-(hexan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 62200769
3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513629
5-[(1-methylpyrazol-4-yl)sulfonylamino]pentanoic acid
CID 62033979
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-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid (CID 43513674) is 3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid is CCCCCCNS(=O)(=O)c1cnn(CCC(=O)O)c1.
What is the InChIKey of 3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid?
The InChIKey is AQEVMQHKXQAXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-2-3-4-5-7-14-20(18,19)11-9-13-15(10-11)8-6-12(16)17/h9-10,14H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid?
3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid has a molecular weight of 303.38 g/mol, XLogP of 1.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 43513674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).