3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid

C8H12ClN3O4S — CID 106139021

IUPAC3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C8H12ClN3O4S/c1-5(3-7(13)14)11-17(15,16)8-6(9)4-10-12(8)2/h4-5,11H,3H2,1-2H3,(H,13,14)
InChIKeyWUMPBKVNDZSKLE-UHFFFAOYSA-N
MW281.72 g/mol
LogP0.22
Rot. Bonds5

About 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid

3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid (PubChem CID 106139021) has the molecular formula C8H12ClN3O4S and a molecular weight of 281.72 g/mol. Its IUPAC name is 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid
PubChem CID106139021
Molecular FormulaC8H12ClN3O4S
Molecular Weight281.72 g/mol
Exact Mass281.02
IUPAC Name3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid
SMILESCC(CC(=O)O)NS(=O)(=O)c1c(Cl)cnn1C
InChIInChI=1S/C8H12ClN3O4S/c1-5(3-7(13)14)11-17(15,16)8-6(9)4-10-12(8)2/h4-5,11H,3H2,1-2H3,(H,13,14)
InChIKeyWUMPBKVNDZSKLE-UHFFFAOYSA-N
XLogP0.22
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid?
The IUPAC name of 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid (CID 106139021) is 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid is CC(CC(=O)O)NS(=O)(=O)c1c(Cl)cnn1C.
What is the InChIKey of 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid?
The InChIKey is WUMPBKVNDZSKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O4S/c1-5(3-7(13)14)11-17(15,16)8-6(9)4-10-12(8)2/h4-5,11H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid?
3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid has a molecular weight of 281.72 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-methylpyrazol-5-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 106139021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).