5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid

C13H11ClN2O5 — CID 136928655

About 5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid

5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 136928655) has the molecular formula C13H11ClN2O5 and a molecular weight of 310.69 g/mol. Its IUPAC name is 5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
• PubChem CID: 136928655
• Molecular Formula: C13H11ClN2O5
• Molecular Weight: 310.69 g/mol
• Exact Mass: 310.04
• IUPAC Name: 5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid
• SMILES: Cn1nc(C(=O)O)cc1-c1c(O)c(Cl)cc2c1OCCO2
• InChI: InChI=1S/C13H11ClN2O5/c1-16-8(5-7(15-16)13(18)19)10-11(17)6(14)4-9-12(10)21-3-2-20-9/h4-5,17H,2-3H2,1H3,(H,18,19)
• InChIKey: LYVSNHSHGIHIQY-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 93.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.69
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid (CID 136928655) is 5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid.

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

The canonical SMILES for 5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid is Cn1nc(C(=O)O)cc1-c1c(O)c(Cl)cc2c1OCCO2.

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

The InChIKey is LYVSNHSHGIHIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5/c1-16-8(5-7(15-16)13(18)19)10-11(17)6(14)4-9-12(10)21-3-2-20-9/h4-5,17H,2-3H2,1H3,(H,18,19).

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

5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 310.69 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 136928655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).