3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid

C11H8N2O5 — CID 136997983

IUPAC3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(cc2O)OCO3)n[nH]1
InChIInChI=1S/C11H8N2O5/c14-8-3-10-9(17-4-18-10)1-5(8)6-2-7(11(15)16)13-12-6/h1-3,14H,4H2,(H,12,13)(H,15,16)
InChIKeyCQXKTDLABRYXPG-UHFFFAOYSA-N
MW248.19 g/mol
LogP1.21
Rot. Bonds2

About 3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid

3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 136997983) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID136997983
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(cc2O)OCO3)n[nH]1
InChIInChI=1S/C11H8N2O5/c14-8-3-10-9(17-4-18-10)1-5(8)6-2-7(11(15)16)13-12-6/h1-3,14H,4H2,(H,12,13)(H,15,16)
InChIKeyCQXKTDLABRYXPG-UHFFFAOYSA-N
XLogP1.21
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid (CID 136997983) is 3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2cc3c(cc2O)OCO3)n[nH]1.
What is the InChIKey of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is CQXKTDLABRYXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c14-8-3-10-9(17-4-18-10)1-5(8)6-2-7(11(15)16)13-12-6/h1-3,14H,4H2,(H,12,13)(H,15,16).
What are the key properties of 3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid?
3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 248.19 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-hydroxy-1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 136997983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).