4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid

C18H12N2O3 — CID 58156638

IUPAC4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ccc(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C18H12N2O3/c21-18(22)12-5-7-14(8-6-12)20-10-9-15(19-20)17-11-13-3-1-2-4-16(13)23-17/h1-11H,(H,21,22)
InChIKeyOMENJGPHGSRPQU-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.98
Rot. Bonds3

About 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid

4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid (PubChem CID 58156638) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid
PubChem CID58156638
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2ccc(-c3cc4ccccc4o3)n2)cc1
InChIInChI=1S/C18H12N2O3/c21-18(22)12-5-7-14(8-6-12)20-10-9-15(19-20)17-11-13-3-1-2-4-16(13)23-17/h1-11H,(H,21,22)
InChIKeyOMENJGPHGSRPQU-UHFFFAOYSA-N
XLogP3.98
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid (CID 58156638) is 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2ccc(-c3cc4ccccc4o3)n2)cc1.
What is the InChIKey of 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid?
The InChIKey is OMENJGPHGSRPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3/c21-18(22)12-5-7-14(8-6-12)20-10-9-15(19-20)17-11-13-3-1-2-4-16(13)23-17/h1-11H,(H,21,22).
What are the key properties of 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid?
4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid has a molecular weight of 304.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzofuran-2-yl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 58156638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).