ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate

C15H12ClN3O3 — CID 964664

IUPACethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C15H12ClN3O3/c1-3-22-15(21)13-9(2)12(8-17)14(20)19(18-13)11-6-4-10(16)5-7-11/h4-7H,3H2,1-2H3
InChIKeyGQSXRXPDXGQJJN-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.24
Rot. Bonds3

About ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate

ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 964664) has the molecular formula C15H12ClN3O3 and a molecular weight of 317.73 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate
PubChem CID964664
Molecular FormulaC15H12ClN3O3
Molecular Weight317.73 g/mol
Exact Mass317.06
IUPAC Nameethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C15H12ClN3O3/c1-3-22-15(21)13-9(2)12(8-17)14(20)19(18-13)11-6-4-10(16)5-7-11/h4-7H,3H2,1-2H3
InChIKeyGQSXRXPDXGQJJN-UHFFFAOYSA-N
XLogP2.24
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_D(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate (CID 964664) is ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1C.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is GQSXRXPDXGQJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3/c1-3-22-15(21)13-9(2)12(8-17)14(20)19(18-13)11-6-4-10(16)5-7-11/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate?
ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 317.73 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 964664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).