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

C13H13ClN2O3 — CID 1472154

IUPACethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NNC1=O
InChIInChI=1S/C13H13ClN2O3/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)/t10-/m0/s1
InChIKeyGCFLVMFNRDVJLM-JTQLQIEISA-N
MW280.71 g/mol
LogP1.74
Rot. Bonds3

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

ethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate (PubChem CID 1472154) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
PubChem CID1472154
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Nameethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NNC1=O
InChIInChI=1S/C13H13ClN2O3/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)/t10-/m0/s1
InChIKeyGCFLVMFNRDVJLM-JTQLQIEISA-N
XLogP1.74
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.74
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 (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The IUPAC name of ethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate (CID 1472154) is ethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate.
What is the SMILES notation for ethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The canonical SMILES for ethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate is CCOC(=O)[C@H]1CC(c2ccc(Cl)cc2)=NNC1=O.
What is the InChIKey of ethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The InChIKey is GCFLVMFNRDVJLM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13ClN2O3/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)/t10-/m0/s1.
What are the key properties of ethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
ethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-3-(4-chlorophenyl)-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 1472154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).