3-oxopyrazole-4-carboxylic acid

C4H2N2O3 — CID 18798211

IUPAC3-oxopyrazole-4-carboxylic acid
SMILESO=C(O)C1=CN=NC1=O
InChIInChI=1S/C4H2N2O3/c7-3-2(4(8)9)1-5-6-3/h1H,(H,8,9)
InChIKeyKABDZELCXGYYPA-UHFFFAOYSA-N
MW126.07 g/mol
LogP-0.05
Rot. Bonds1

About 3-oxopyrazole-4-carboxylic acid

3-oxopyrazole-4-carboxylic acid (PubChem CID 18798211) has the molecular formula C4H2N2O3 and a molecular weight of 126.07 g/mol. Its IUPAC name is 3-oxopyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-oxopyrazole-4-carboxylic acid
PubChem CID18798211
Molecular FormulaC4H2N2O3
Molecular Weight126.07 g/mol
Exact Mass126.01
IUPAC Name3-oxopyrazole-4-carboxylic acid
SMILESO=C(O)C1=CN=NC1=O
InChIInChI=1S/C4H2N2O3/c7-3-2(4(8)9)1-5-6-3/h1H,(H,8,9)
InChIKeyKABDZELCXGYYPA-UHFFFAOYSA-N
XLogP-0.05
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.07
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxopyrazole-4-carboxylic acid?
The IUPAC name of 3-oxopyrazole-4-carboxylic acid (CID 18798211) is 3-oxopyrazole-4-carboxylic acid.
What is the SMILES notation for 3-oxopyrazole-4-carboxylic acid?
The canonical SMILES for 3-oxopyrazole-4-carboxylic acid is O=C(O)C1=CN=NC1=O.
What is the InChIKey of 3-oxopyrazole-4-carboxylic acid?
The InChIKey is KABDZELCXGYYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2O3/c7-3-2(4(8)9)1-5-6-3/h1H,(H,8,9).
What are the key properties of 3-oxopyrazole-4-carboxylic acid?
3-oxopyrazole-4-carboxylic acid has a molecular weight of 126.07 g/mol, XLogP of -0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopyrazole-4-carboxylic acid is sourced from PubChem (CID 18798211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).