3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C11H10N2O4 — CID 4066298

IUPAC3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)n1cccn1
InChIInChI=1S/C11H10N2O4/c14-10(13-5-1-4-12-13)8-6-2-3-7(17-6)9(8)11(15)16/h1-9H,(H,15,16)
InChIKeyQLXUDAPLMVUJDA-UHFFFAOYSA-N
MW234.21 g/mol
LogP0.18
Rot. Bonds2

About 3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 4066298) has the molecular formula C11H10N2O4 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID4066298
Molecular FormulaC11H10N2O4
Molecular Weight234.21 g/mol
Exact Mass234.06
IUPAC Name3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)n1cccn1
InChIInChI=1S/C11H10N2O4/c14-10(13-5-1-4-12-13)8-6-2-3-7(17-6)9(8)11(15)16/h1-9H,(H,15,16)
InChIKeyQLXUDAPLMVUJDA-UHFFFAOYSA-N
XLogP0.18
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 4066298) is 3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)n1cccn1.
What is the InChIKey of 3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QLXUDAPLMVUJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O4/c14-10(13-5-1-4-12-13)8-6-2-3-7(17-6)9(8)11(15)16/h1-9H,(H,15,16).
What are the key properties of 3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 234.21 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrazole-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 4066298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).