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

C14H15ClN2O3 — CID 164896838

IUPACethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NN=C(c2ccc(Cl)cc2)C1C
InChIInChI=1S/C14H15ClN2O3/c1-3-20-14(19)11-8(2)12(16-17-13(11)18)9-4-6-10(15)7-5-9/h4-8,11H,3H2,1-2H3,(H,17,18)
InChIKeyYLNLFRCEDKVTGY-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.99
Rot. Bonds3

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

ethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate (PubChem CID 164896838) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
PubChem CID164896838
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Nameethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NN=C(c2ccc(Cl)cc2)C1C
InChIInChI=1S/C14H15ClN2O3/c1-3-20-14(19)11-8(2)12(16-17-13(11)18)9-4-6-10(15)7-5-9/h4-8,11H,3H2,1-2H3,(H,17,18)
InChIKeyYLNLFRCEDKVTGY-UHFFFAOYSA-N
XLogP1.99
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate (CID 164896838) is ethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate is CCOC(=O)C1C(=O)NN=C(c2ccc(Cl)cc2)C1C.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
The InChIKey is YLNLFRCEDKVTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-3-20-14(19)11-8(2)12(16-17-13(11)18)9-4-6-10(15)7-5-9/h4-8,11H,3H2,1-2H3,(H,17,18).
What are the key properties of ethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate?
ethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate has a molecular weight of 294.74 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 164896838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).