3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid

C12H9FN2O5 — CID 117449628

About 3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid

3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117449628) has the molecular formula C12H9FN2O5 and a molecular weight of 280.21 g/mol. Its IUPAC name is 3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
• PubChem CID: 117449628
• Molecular Formula: C12H9FN2O5
• Molecular Weight: 280.21 g/mol
• Exact Mass: 280.05
• IUPAC Name: 3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid
• SMILES: O=C(O)c1cc(-c2c(F)c(O)cc3c2OCCO3)n[nH]1
• InChI: InChI=1S/C12H9FN2O5/c13-10-7(16)4-8-11(20-2-1-19-8)9(10)5-3-6(12(17)18)15-14-5/h3-4,16H,1-2H2,(H,14,15)(H,17,18)
• InChIKey: BOXSNFKQCVZHAG-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 104.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.21
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid?

The IUPAC name of 3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid (CID 117449628) is 3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid.

What is the SMILES notation for 3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid?

The canonical SMILES for 3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2c(F)c(O)cc3c2OCCO3)n[nH]1.

What is the InChIKey of 3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid?

The InChIKey is BOXSNFKQCVZHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O5/c13-10-7(16)4-8-11(20-2-1-19-8)9(10)5-3-6(12(17)18)15-14-5/h3-4,16H,1-2H2,(H,14,15)(H,17,18).

What are the key properties of 3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid?

3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 280.21 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-fluoro-7-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117449628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).