5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid

C14H12ClN3O5S — CID 166398046

IUPAC5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESCC(NS(=O)(=O)c1[nH]ncc1C(=O)O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H12ClN3O5S/c1-7(12-5-8-4-9(15)2-3-11(8)23-12)18-24(21,22)13-10(14(19)20)6-16-17-13/h2-7,18H,1H3,(H,16,17)(H,19,20)
InChIKeyJOCQLBMYYODVIO-UHFFFAOYSA-N
MW369.79 g/mol
LogP2.55
Rot. Bonds5

About 5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid

5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 166398046) has the molecular formula C14H12ClN3O5S and a molecular weight of 369.79 g/mol. Its IUPAC name is 5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid
PubChem CID166398046
Molecular FormulaC14H12ClN3O5S
Molecular Weight369.79 g/mol
Exact Mass369.02
IUPAC Name5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid
SMILESCC(NS(=O)(=O)c1[nH]ncc1C(=O)O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C14H12ClN3O5S/c1-7(12-5-8-4-9(15)2-3-11(8)23-12)18-24(21,22)13-10(14(19)20)6-16-17-13/h2-7,18H,1H3,(H,16,17)(H,19,20)
InChIKeyJOCQLBMYYODVIO-UHFFFAOYSA-N
XLogP2.55
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.79
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid (CID 166398046) is 5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid is CC(NS(=O)(=O)c1[nH]ncc1C(=O)O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is JOCQLBMYYODVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O5S/c1-7(12-5-8-4-9(15)2-3-11(8)23-12)18-24(21,22)13-10(14(19)20)6-16-17-13/h2-7,18H,1H3,(H,16,17)(H,19,20).
What are the key properties of 5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid?
5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 369.79 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-chloro-1-benzofuran-2-yl)ethylsulfamoyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 166398046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).