ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate

C11H11N3O3 — CID 82994996

IUPACethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1C=NN(c2ccccn2)C1=O
InChIInChI=1S/C11H11N3O3/c1-2-17-11(16)8-7-13-14(10(8)15)9-5-3-4-6-12-9/h3-8H,2H2,1H3
InChIKeyWWRDBTMDXYFAMC-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.59
Rot. Bonds3

About ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate

ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate (PubChem CID 82994996) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate
PubChem CID82994996
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Nameethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1C=NN(c2ccccn2)C1=O
InChIInChI=1S/C11H11N3O3/c1-2-17-11(16)8-7-13-14(10(8)15)9-5-3-4-6-12-9/h3-8H,2H2,1H3
InChIKeyWWRDBTMDXYFAMC-UHFFFAOYSA-N
XLogP0.59
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate (CID 82994996) is ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate is CCOC(=O)C1C=NN(c2ccccn2)C1=O.
What is the InChIKey of ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate?
The InChIKey is WWRDBTMDXYFAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-2-17-11(16)8-7-13-14(10(8)15)9-5-3-4-6-12-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate?
ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate has a molecular weight of 233.23 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate is sourced from PubChem (CID 82994996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).