ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate

C11H9N3O3 — CID 70471541

IUPACethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccn2)N=NC1=O
InChIInChI=1S/C11H9N3O3/c1-2-17-11(16)8-9(13-14-10(8)15)7-5-3-4-6-12-7/h3-6H,2H2,1H3
InChIKeyMRAQUEKGLNFAOT-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.35
Rot. Bonds3

About ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate

ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 70471541) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID70471541
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Nameethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccn2)N=NC1=O
InChIInChI=1S/C11H9N3O3/c1-2-17-11(16)8-9(13-14-10(8)15)7-5-3-4-6-12-7/h3-6H,2H2,1H3
InChIKeyMRAQUEKGLNFAOT-UHFFFAOYSA-N
XLogP1.35
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl pyridine-2-carboxylate
CID 17307
diethyl 2-pyridin-2-ylpyridine-3,4-dicarboxylate;ruthenium
CID 174651960
ethyl 4-chloro-3-pyridin-2-yl-1H-pyrazole-5-carboxylate
CID 601590
ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 3,5-difluoro-2-pyridin-2-ylbenzoate
CID 56590056
ethyl (NZ)-N-pyridin-2-yliminocarbamate
CID 10773684
ethyl 1-pentan-3-yl-5-pyridin-2-yltriazole-4-carboxylate
CID 103105434
ethyl 3-pyridin-2-ylindolizine-1-carboxylate
CID 154722576
ethyl 5-chloro-1-oxido-6-pyridin-2-ylpyridin-1-ium-2-carboxylate
CID 177496354
ethyl 3-methyl-6-pyridin-2-ylimidazo[2,1-b][1,3]thiazole-2-carboxylate
CID 79022280
ethane;ethyl 2-[(3-methyl-2-pyridinyl)amino]-4-pyridin-2-yl-1,3-thiazole-5-carboxylate
CID 144727498

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate (CID 70471541) is ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate is CCOC(=O)C1=C(c2ccccn2)N=NC1=O.
What is the InChIKey of ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is MRAQUEKGLNFAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-2-17-11(16)8-9(13-14-10(8)15)7-5-3-4-6-12-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate?
ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 231.21 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-5-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 70471541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).