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

C12H7ClN2O3 — CID 115109662

IUPAC5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C12H7ClN2O3/c13-7-1-2-9-6(3-7)4-10(18-9)11-8(12(16)17)5-14-15-11/h1-5H,(H,14,15)(H,16,17)
InChIKeyUNSHQVHIWGXLFS-UHFFFAOYSA-N
MW262.65 g/mol
LogP3.17
Rot. Bonds2

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

5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid (PubChem CID 115109662) has the molecular formula C12H7ClN2O3 and a molecular weight of 262.65 g/mol. Its IUPAC name is 5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid
PubChem CID115109662
Molecular FormulaC12H7ClN2O3
Molecular Weight262.65 g/mol
Exact Mass262.01
IUPAC Name5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C12H7ClN2O3/c13-7-1-2-9-6(3-7)4-10(18-9)11-8(12(16)17)5-14-15-11/h1-5H,(H,14,15)(H,16,17)
InChIKeyUNSHQVHIWGXLFS-UHFFFAOYSA-N
XLogP3.17
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.65
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid (CID 115109662) is 5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1-c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is UNSHQVHIWGXLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O3/c13-7-1-2-9-6(3-7)4-10(18-9)11-8(12(16)17)5-14-15-11/h1-5H,(H,14,15)(H,16,17).
What are the key properties of 5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid?
5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 262.65 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 115109662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).