5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid

C13H7F3N2O3 — CID 115109859

IUPAC5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3ccc(C(F)(F)F)cc3o2)[nH]n1
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)7-2-1-6-3-11(21-10(6)4-7)8-5-9(12(19)20)18-17-8/h1-5H,(H,17,18)(H,19,20)
InChIKeyNATJLACZTYJFAS-UHFFFAOYSA-N
MW296.20 g/mol
LogP3.54
Rot. Bonds2

About 5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid

5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid (PubChem CID 115109859) has the molecular formula C13H7F3N2O3 and a molecular weight of 296.20 g/mol. Its IUPAC name is 5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid
PubChem CID115109859
Molecular FormulaC13H7F3N2O3
Molecular Weight296.20 g/mol
Exact Mass296.04
IUPAC Name5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3ccc(C(F)(F)F)cc3o2)[nH]n1
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)7-2-1-6-3-11(21-10(6)4-7)8-5-9(12(19)20)18-17-8/h1-5H,(H,17,18)(H,19,20)
InChIKeyNATJLACZTYJFAS-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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Related Compounds

5-[7-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid
CID 115109779
5-[6-(trifluoromethyl)-1-benzothiophen-2-yl]-1H-pyrazole-3-carboxylic acid
CID 115109861
5-(5-methyl-1-benzofuran-2-yl)-1H-pyrazole-3-carboxylic acid
CID 115109944
1-methyl-5-[6-(trifluoromethyl)-1-benzofuran-2-yl]pyrazole-4-carboxylic acid
CID 115109545
3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one
CID 170712415
2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
CID 146460753
2,2-dimethyl-3-[6-(trifluoromethyl)-1-benzofuran-2-yl]propanoic acid
CID 117195729
3-[6-(trifluoromethyl)-1-benzofuran-2-yl]butanoic acid
CID 117122377
5-(6-hydroxy-1-benzofuran-2-yl)-1H-pyrrole-2-carboxylic acid
CID 115110142
tert-butyl 4-[4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;2-piperidin-4-yl-4-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1,3-thiazole
CID 165014736
ethyl 6-(trifluoromethyl)-1-benzofuran-2-carboxylate
CID 90154398
6-[6-carboxy-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 102113105

Frequently Asked Questions

What is the IUPAC name of 5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid (CID 115109859) is 5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2cc3ccc(C(F)(F)F)cc3o2)[nH]n1.
What is the InChIKey of 5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is NATJLACZTYJFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O3/c14-13(15,16)7-2-1-6-3-11(21-10(6)4-7)8-5-9(12(19)20)18-17-8/h1-5H,(H,17,18)(H,19,20).
What are the key properties of 5-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid?
5-[6-(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-[6-(trifluoromethyl)-1-benzofuran-2-yl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 115109859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).