5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid

C12H7FN2O3 — CID 115109503

IUPAC5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1cc2cccc(F)c2o1
InChIInChI=1S/C12H7FN2O3/c13-8-3-1-2-6-4-9(18-11(6)8)10-7(12(16)17)5-14-15-10/h1-5H,(H,14,15)(H,16,17)
InChIKeyZYTSMMOPQFPUKE-UHFFFAOYSA-N
MW246.20 g/mol
LogP2.66
Rot. Bonds2

About 5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid

5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid (PubChem CID 115109503) has the molecular formula C12H7FN2O3 and a molecular weight of 246.20 g/mol. Its IUPAC name is 5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid
PubChem CID115109503
Molecular FormulaC12H7FN2O3
Molecular Weight246.20 g/mol
Exact Mass246.04
IUPAC Name5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid
SMILESO=C(O)c1cn[nH]c1-c1cc2cccc(F)c2o1
InChIInChI=1S/C12H7FN2O3/c13-8-3-1-2-6-4-9(18-11(6)8)10-7(12(16)17)5-14-15-10/h1-5H,(H,14,15)(H,16,17)
InChIKeyZYTSMMOPQFPUKE-UHFFFAOYSA-N
XLogP2.66
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.20
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid (CID 115109503) is 5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid is O=C(O)c1cn[nH]c1-c1cc2cccc(F)c2o1.
What is the InChIKey of 5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is ZYTSMMOPQFPUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O3/c13-8-3-1-2-6-4-9(18-11(6)8)10-7(12(16)17)5-14-15-10/h1-5H,(H,14,15)(H,16,17).
What are the key properties of 5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid?
5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 246.20 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-1-benzofuran-2-yl)-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 115109503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).