3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid

C15H11N3O3 — CID 2529467

IUPAC3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C15H11N3O3/c16-6-3-7-18-9-11(15(19)20)14(17-18)13-8-10-4-1-2-5-12(10)21-13/h1-2,4-5,8-9H,3,7H2,(H,19,20)
InChIKeyKXBPQDKRWSADML-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.91
Rot. Bonds4

About 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid

3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid (PubChem CID 2529467) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
PubChem CID2529467
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid
SMILESN#CCCn1cc(C(=O)O)c(-c2cc3ccccc3o2)n1
InChIInChI=1S/C15H11N3O3/c16-6-3-7-18-9-11(15(19)20)14(17-18)13-8-10-4-1-2-5-12(10)21-13/h1-2,4-5,8-9H,3,7H2,(H,19,20)
InChIKeyKXBPQDKRWSADML-UHFFFAOYSA-N
XLogP2.91
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid (CID 2529467) is 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid is N#CCCn1cc(C(=O)O)c(-c2cc3ccccc3o2)n1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid?
The InChIKey is KXBPQDKRWSADML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c16-6-3-7-18-9-11(15(19)20)14(17-18)13-8-10-4-1-2-5-12(10)21-13/h1-2,4-5,8-9H,3,7H2,(H,19,20).
What are the key properties of 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid?
3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 2529467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).