3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid

C15H12N2O4 — CID 895913

IUPAC3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid
SMILESO=Cc1cn(CCC(=O)O)nc1-c1cc2ccccc2o1
InChIInChI=1S/C15H12N2O4/c18-9-11-8-17(6-5-14(19)20)16-15(11)13-7-10-3-1-2-4-12(10)21-13/h1-4,7-9H,5-6H2,(H,19,20)
InChIKeyNTRLJBLVGKHGKX-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.58
Rot. Bonds5

About 3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid

3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid (PubChem CID 895913) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid
PubChem CID895913
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid
SMILESO=Cc1cn(CCC(=O)O)nc1-c1cc2ccccc2o1
InChIInChI=1S/C15H12N2O4/c18-9-11-8-17(6-5-14(19)20)16-15(11)13-7-10-3-1-2-4-12(10)21-13/h1-4,7-9H,5-6H2,(H,19,20)
InChIKeyNTRLJBLVGKHGKX-UHFFFAOYSA-N
XLogP2.58
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid (CID 895913) is 3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid is O=Cc1cn(CCC(=O)O)nc1-c1cc2ccccc2o1.
What is the InChIKey of 3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid?
The InChIKey is NTRLJBLVGKHGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c18-9-11-8-17(6-5-14(19)20)16-15(11)13-7-10-3-1-2-4-12(10)21-13/h1-4,7-9H,5-6H2,(H,19,20).
What are the key properties of 3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid?
3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid has a molecular weight of 284.27 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzofuran-2-yl)-4-formylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 895913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).