5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid

C13H10N2O3 — CID 54587027

IUPAC5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid
SMILESCn1cc(-c2ccc3oc(C(=O)O)cc3c2)cn1
InChIInChI=1S/C13H10N2O3/c1-15-7-10(6-14-15)8-2-3-11-9(4-8)5-12(18-11)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyYVLOAUNTFMOROX-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.53
Rot. Bonds2

About 5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid

5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid (PubChem CID 54587027) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid
PubChem CID54587027
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid
SMILESCn1cc(-c2ccc3oc(C(=O)O)cc3c2)cn1
InChIInChI=1S/C13H10N2O3/c1-15-7-10(6-14-15)8-2-3-11-9(4-8)5-12(18-11)13(16)17/h2-7H,1H3,(H,16,17)
InChIKeyYVLOAUNTFMOROX-UHFFFAOYSA-N
XLogP2.53
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid (CID 54587027) is 5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid is Cn1cc(-c2ccc3oc(C(=O)O)cc3c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid?
The InChIKey is YVLOAUNTFMOROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c1-15-7-10(6-14-15)8-2-3-11-9(4-8)5-12(18-11)13(16)17/h2-7H,1H3,(H,16,17).
What are the key properties of 5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid?
5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 54587027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).