5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole

C13H12N2O — CID 116856819

IUPAC5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole
SMILESCc1cc(-c2coc3ccccc23)n(C)n1
InChIInChI=1S/C13H12N2O/c1-9-7-12(15(2)14-9)11-8-16-13-6-4-3-5-10(11)13/h3-8H,1-2H3
InChIKeyYOYTVGZWYYMXFD-UHFFFAOYSA-N
MW212.25 g/mol
LogP3.14
Rot. Bonds1

About 5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole

5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole (PubChem CID 116856819) has the molecular formula C13H12N2O and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole
PubChem CID116856819
Molecular FormulaC13H12N2O
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole
SMILESCc1cc(-c2coc3ccccc23)n(C)n1
InChIInChI=1S/C13H12N2O/c1-9-7-12(15(2)14-9)11-8-16-13-6-4-3-5-10(11)13/h3-8H,1-2H3
InChIKeyYOYTVGZWYYMXFD-UHFFFAOYSA-N
XLogP3.14
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole?
The IUPAC name of 5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole (CID 116856819) is 5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole.
What is the SMILES notation for 5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole?
The canonical SMILES for 5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole is Cc1cc(-c2coc3ccccc23)n(C)n1.
What is the InChIKey of 5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole?
The InChIKey is YOYTVGZWYYMXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O/c1-9-7-12(15(2)14-9)11-8-16-13-6-4-3-5-10(11)13/h3-8H,1-2H3.
What are the key properties of 5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole?
5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole has a molecular weight of 212.25 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-3-yl)-1,3-dimethylpyrazole is sourced from PubChem (CID 116856819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).