6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

C23H21FN2O4 — CID 142773499

About 6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid

6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (PubChem CID 142773499) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is 6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
• PubChem CID: 142773499
• Molecular Formula: C23H21FN2O4
• Molecular Weight: 408.43 g/mol
• Exact Mass: 408.15
• IUPAC Name: 6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid
• SMILES: Cc1cc(-c2cc3oc(-c4ccc(F)cc4)c(C(=O)O)c3cc2OC(C)C)nn1C
• InChI: InChI=1S/C23H21FN2O4/c1-12(2)29-19-11-17-20(10-16(19)18-9-13(3)26(4)25-18)30-22(21(17)23(27)28)14-5-7-15(24)8-6-14/h5-12H,1-4H3,(H,27,28)
• InChIKey: KKRYZMDAQBIYSC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.43
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?

The IUPAC name of 6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid (CID 142773499) is 6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid.

What is the SMILES notation for 6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?

The canonical SMILES for 6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is Cc1cc(-c2cc3oc(-c4ccc(F)cc4)c(C(=O)O)c3cc2OC(C)C)nn1C.

What is the InChIKey of 6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?

The InChIKey is KKRYZMDAQBIYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-12(2)29-19-11-17-20(10-16(19)18-9-13(3)26(4)25-18)30-22(21(17)23(27)28)14-5-7-15(24)8-6-14/h5-12H,1-4H3,(H,27,28).

What are the key properties of 6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid?

6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid has a molecular weight of 408.43 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,5-dimethylpyrazol-3-yl)-2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 142773499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).