5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid

C13H7F3N2O3 — CID 115109779

IUPAC5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3cccc(C(F)(F)F)c3o2)[nH]n1
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)7-3-1-2-6-4-10(21-11(6)7)8-5-9(12(19)20)18-17-8/h1-5H,(H,17,18)(H,19,20)
InChIKeyGYJCSHVRVCZVAY-UHFFFAOYSA-N
MW296.20 g/mol
LogP3.54
Rot. Bonds2

About 5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid

5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid (PubChem CID 115109779) has the molecular formula C13H7F3N2O3 and a molecular weight of 296.20 g/mol. Its IUPAC name is 5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid
PubChem CID115109779
Molecular FormulaC13H7F3N2O3
Molecular Weight296.20 g/mol
Exact Mass296.04
IUPAC Name5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3cccc(C(F)(F)F)c3o2)[nH]n1
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)7-3-1-2-6-4-10(21-11(6)7)8-5-9(12(19)20)18-17-8/h1-5H,(H,17,18)(H,19,20)
InChIKeyGYJCSHVRVCZVAY-UHFFFAOYSA-N
XLogP3.54
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid (CID 115109779) is 5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2cc3cccc(C(F)(F)F)c3o2)[nH]n1.
What is the InChIKey of 5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is GYJCSHVRVCZVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O3/c14-13(15,16)7-3-1-2-6-4-10(21-11(6)7)8-5-9(12(19)20)18-17-8/h1-5H,(H,17,18)(H,19,20).
What are the key properties of 5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid?
5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 296.20 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 115109779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).