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

C15H12FN3O3 — CID 709551

IUPACethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C15H12FN3O3/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
InChIKeyINLXNRAUZIOQGU-UHFFFAOYSA-N
MW301.28 g/mol
LogP1.73
Rot. Bonds3

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

ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 709551) has the molecular formula C15H12FN3O3 and a molecular weight of 301.28 g/mol. Its IUPAC name is ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
PubChem CID709551
Molecular FormulaC15H12FN3O3
Molecular Weight301.28 g/mol
Exact Mass301.09
IUPAC Nameethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(C#N)c1C
InChIInChI=1S/C15H12FN3O3/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
InChIKeyINLXNRAUZIOQGU-UHFFFAOYSA-N
XLogP1.73
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 51.73
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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Related Compounds

ethyl 5-cyano-4-methyl-1-[4-(methylamino)phenyl]-6-oxopyridazine-3-carboxylate
CID 71238561
1-(4-carboxyphenyl)-5-cyano-4-methyl-6-oxopyridazine-3-carboxylic acid
CID 22112759
ethyl 5-amino-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 71603592
5-cyano-N-[(E)-(4-fluorophenyl)methylideneamino]-1-(4-methoxyphenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126058810
ethyl 1-(4-fluorophenyl)-4-(methylamino)-6-oxopyridazine-3-carboxylate
CID 16801951
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
5-cyano-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxamide
CID 126067225
ethyl 5-(butanoylamino)-3-(4-fluorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 5101629
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate
CID 100786062
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-4-cyanopyrazole-3-carboxylate
CID 82589836
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate (CID 709551) is ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(C#N)c1C.
What is the InChIKey of ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is INLXNRAUZIOQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O3/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 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate?
ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 301.28 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 709551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).