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

C12H21N3O5S — CID 65105497

IUPAC3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESCCC(O)(CC)CNS(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C12H21N3O5S/c1-3-12(18,4-2)9-14-21(19,20)10-7-13-15(8-10)6-5-11(16)17/h7-8,14,18H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyWGMBYLPUNRRSJT-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.19
Rot. Bonds9

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

3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 65105497) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is 3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid
PubChem CID65105497
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESCCC(O)(CC)CNS(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C12H21N3O5S/c1-3-12(18,4-2)9-14-21(19,20)10-7-13-15(8-10)6-5-11(16)17/h7-8,14,18H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyWGMBYLPUNRRSJT-UHFFFAOYSA-N
XLogP0.19
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(ethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513520
3-[4-(prop-2-ynylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513629
3-[4-(2-methylbutylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 55108808
3-[4-(hexylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513674
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-(prop-2-enylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 43513626
3-[4-(3-hydroxybutylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 64927716
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-(2-cyanoethylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 55102482
3-[4-(3-methylpentan-2-ylsulfamoyl)pyrazol-1-yl]propanoic acid
CID 61463326

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid (CID 65105497) is 3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid is CCC(O)(CC)CNS(=O)(=O)c1cnn(CCC(=O)O)c1.
What is the InChIKey of 3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is WGMBYLPUNRRSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-3-12(18,4-2)9-14-21(19,20)10-7-13-15(8-10)6-5-11(16)17/h7-8,14,18H,3-6,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 319.38 g/mol, XLogP of 0.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-ethyl-2-hydroxybutyl)sulfamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 65105497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).