3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid

C11H17N3O4S2 — CID 43513718

IUPAC3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESCN(C1CCSC1)S(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C11H17N3O4S2/c1-13(9-3-5-19-8-9)20(17,18)10-6-12-14(7-10)4-2-11(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyVEMBLHLVTJXPFS-UHFFFAOYSA-N
MW319.41 g/mol
LogP0.48
Rot. Bonds6

About 3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid

3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 43513718) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid
PubChem CID43513718
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC Name3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid
SMILESCN(C1CCSC1)S(=O)(=O)c1cnn(CCC(=O)O)c1
InChIInChI=1S/C11H17N3O4S2/c1-13(9-3-5-19-8-9)20(17,18)10-6-12-14(7-10)4-2-11(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16)
InChIKeyVEMBLHLVTJXPFS-UHFFFAOYSA-N
XLogP0.48
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid (CID 43513718) is 3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid is CN(C1CCSC1)S(=O)(=O)c1cnn(CCC(=O)O)c1.
What is the InChIKey of 3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is VEMBLHLVTJXPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-13(9-3-5-19-8-9)20(17,18)10-6-12-14(7-10)4-2-11(15)16/h6-7,9H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid?
3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 319.41 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl(thiolan-3-yl)sulfamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 43513718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).