5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid

C14H11N3O4 — CID 900921

IUPAC5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C14H11N3O4/c1-8-11(7-15)13(18)17(16-12(8)14(19)20)9-3-5-10(21-2)6-4-9/h3-6H,1-2H3,(H,19,20)
InChIKeyIBXLCCZQJPZGBC-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.12
Rot. Bonds3

About 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid

5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid (PubChem CID 900921) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid
PubChem CID900921
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid
SMILESCOc1ccc(-n2nc(C(=O)O)c(C)c(C#N)c2=O)cc1
InChIInChI=1S/C14H11N3O4/c1-8-11(7-15)13(18)17(16-12(8)14(19)20)9-3-5-10(21-2)6-4-9/h3-6H,1-2H3,(H,19,20)
InChIKeyIBXLCCZQJPZGBC-UHFFFAOYSA-N
XLogP1.12
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid?
The IUPAC name of 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid (CID 900921) is 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid is COc1ccc(-n2nc(C(=O)O)c(C)c(C#N)c2=O)cc1.
What is the InChIKey of 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid?
The InChIKey is IBXLCCZQJPZGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c1-8-11(7-15)13(18)17(16-12(8)14(19)20)9-3-5-10(21-2)6-4-9/h3-6H,1-2H3,(H,19,20).
What are the key properties of 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid?
5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid has a molecular weight of 285.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 900921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).