3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid

C18H12N2O3 — CID 2421475

IUPAC3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3ccccc3o2)nn1-c1ccccc1
InChIInChI=1S/C18H12N2O3/c21-18(22)15-11-14(19-20(15)13-7-2-1-3-8-13)17-10-12-6-4-5-9-16(12)23-17/h1-11H,(H,21,22)
InChIKeyBDBWWMUYOFERSJ-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.98
Rot. Bonds3

About 3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid

3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid (PubChem CID 2421475) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid
PubChem CID2421475
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3ccccc3o2)nn1-c1ccccc1
InChIInChI=1S/C18H12N2O3/c21-18(22)15-11-14(19-20(15)13-7-2-1-3-8-13)17-10-12-6-4-5-9-16(12)23-17/h1-11H,(H,21,22)
InChIKeyBDBWWMUYOFERSJ-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 3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid (CID 2421475) is 3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cc3ccccc3o2)nn1-c1ccccc1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid?
The InChIKey is BDBWWMUYOFERSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3/c21-18(22)15-11-14(19-20(15)13-7-2-1-3-8-13)17-10-12-6-4-5-9-16(12)23-17/h1-11H,(H,21,22).
What are the key properties of 3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid?
3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic 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 3-(1-benzofuran-2-yl)-1-phenylpyrazole-5-carboxylic acid is sourced from PubChem (CID 2421475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).