3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid

C13H10N2O3 — CID 28943241

IUPAC3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1Cn1cccn1
InChIInChI=1S/C13H10N2O3/c16-13(17)12-10(8-15-7-3-6-14-15)9-4-1-2-5-11(9)18-12/h1-7H,8H2,(H,16,17)
InChIKeyOVDDTXIRGQDFRM-UHFFFAOYSA-N
MW242.23 g/mol
LogP2.38
Rot. Bonds3

About 3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid

3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 28943241) has the molecular formula C13H10N2O3 and a molecular weight of 242.23 g/mol. Its IUPAC name is 3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid
PubChem CID28943241
Molecular FormulaC13H10N2O3
Molecular Weight242.23 g/mol
Exact Mass242.07
IUPAC Name3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccccc2c1Cn1cccn1
InChIInChI=1S/C13H10N2O3/c16-13(17)12-10(8-15-7-3-6-14-15)9-4-1-2-5-11(9)18-12/h1-7H,8H2,(H,16,17)
InChIKeyOVDDTXIRGQDFRM-UHFFFAOYSA-N
XLogP2.38
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid (CID 28943241) is 3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccccc2c1Cn1cccn1.
What is the InChIKey of 3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is OVDDTXIRGQDFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3/c16-13(17)12-10(8-15-7-3-6-14-15)9-4-1-2-5-11(9)18-12/h1-7H,8H2,(H,16,17).
What are the key properties of 3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid?
3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrazol-1-ylmethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 28943241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).