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

C11H8N2O4 — CID 2771770

IUPAC3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C11H8N2O4/c14-11(15)8-4-7(12-13-8)6-1-2-9-10(3-6)17-5-16-9/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyLMXODXZANYFXPY-UHFFFAOYSA-N
MW232.19 g/mol
LogP1.50
Rot. Bonds2

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

3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 2771770) has the molecular formula C11H8N2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID2771770
Molecular FormulaC11H8N2O4
Molecular Weight232.19 g/mol
Exact Mass232.05
IUPAC Name3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C11H8N2O4/c14-11(15)8-4-7(12-13-8)6-1-2-9-10(3-6)17-5-16-9/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKeyLMXODXZANYFXPY-UHFFFAOYSA-N
XLogP1.50
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid (CID 2771770) is 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is LMXODXZANYFXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c14-11(15)8-4-7(12-13-8)6-1-2-9-10(3-6)17-5-16-9/h1-4H,5H2,(H,12,13)(H,14,15).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid?
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 232.19 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 2771770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).