ethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate

C13H13FN2O3 — CID 3262588

IUPACethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(F)cc2)=NNC1=O
InChIInChI=1S/C13H13FN2O3/c1-2-19-13(18)10-7-11(15-16-12(10)17)8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3,(H,16,17)
InChIKeyCWQLLMQFHJOXAG-UHFFFAOYSA-N
MW264.26 g/mol
LogP1.23
Rot. Bonds3

About ethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate

ethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate (PubChem CID 3262588) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
PubChem CID3262588
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Nameethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)C1CC(c2ccc(F)cc2)=NNC1=O
InChIInChI=1S/C13H13FN2O3/c1-2-19-13(18)10-7-11(15-16-12(10)17)8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3,(H,16,17)
InChIKeyCWQLLMQFHJOXAG-UHFFFAOYSA-N
XLogP1.23
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate (CID 3262588) is ethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate is CCOC(=O)C1CC(c2ccc(F)cc2)=NNC1=O.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The InChIKey is CWQLLMQFHJOXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-2-19-13(18)10-7-11(15-16-12(10)17)8-3-5-9(14)6-4-8/h3-6,10H,2,7H2,1H3,(H,16,17).
What are the key properties of ethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
ethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate has a molecular weight of 264.26 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 3262588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).