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

C16H15N3O4 — CID 687973

IUPACethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C16H15N3O4/c1-4-23-16(21)14-10(2)13(9-17)15(20)19(18-14)11-5-7-12(22-3)8-6-11/h5-8H,4H2,1-3H3
InChIKeyARDLXJPTRUMTTH-UHFFFAOYSA-N
MW313.31 g/mol
LogP1.60
Rot. Bonds4

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

ethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 687973) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate
PubChem CID687973
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Nameethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C16H15N3O4/c1-4-23-16(21)14-10(2)13(9-17)15(20)19(18-14)11-5-7-12(22-3)8-6-11/h5-8H,4H2,1-3H3
InChIKeyARDLXJPTRUMTTH-UHFFFAOYSA-N
XLogP1.60
TPSA94.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 3155913
CID 3155913
CID 54693104
CID 54693104
CID 124732
CID 124732
CID 1505859
CID 1505859
CID 3775913
CID 3775913
CID 2763735
CID 2763735
CID 1473659
CID 1473659
CID 1506742
CID 1506742
CID 3785886
CID 3785886
CID 54687132
CID 54687132
CID 16079746
CID 16079746
CID 900921
CID 900921

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate (CID 687973) is ethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1C.
What is the InChIKey of ethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is ARDLXJPTRUMTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-4-23-16(21)14-10(2)13(9-17)15(20)19(18-14)11-5-7-12(22-3)8-6-11/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate?
ethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 313.31 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 687973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).