ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate

C13H10BrFN2O3 — CID 63950828

IUPACethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2F)ccc1=O
InChIInChI=1S/C13H10BrFN2O3/c1-2-20-13(19)12-11(18)5-6-17(16-12)10-4-3-8(14)7-9(10)15/h3-7H,2H2,1H3
InChIKeyPSQBCNXDFDWQBW-UHFFFAOYSA-N
MW341.14 g/mol
LogP2.31
Rot. Bonds3

About ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate

ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 63950828) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID63950828
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Nameethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Br)cc2F)ccc1=O
InChIInChI=1S/C13H10BrFN2O3/c1-2-20-13(19)12-11(18)5-6-17(16-12)10-4-3-8(14)7-9(10)15/h3-7H,2H2,1H3
InChIKeyPSQBCNXDFDWQBW-UHFFFAOYSA-N
XLogP2.31
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-fluoro-4-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63951418
ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 81286998
ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate
CID 102855148
ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63952618
ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate
CID 63952405
ethyl 1-(3-methoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63950822
ethyl 5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylate
CID 172552622
methyl 1-(4-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63953235
ethyl 2-(4-bromo-2-fluorophenyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 142682771
1-(4-bromo-2-fluorophenyl)-N-[3-fluoro-4-[(3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-yl)oxy]phenyl]-4-oxopyridazine-3-carboxamide
CID 162516338
ethyl 8-bromo-5-methyl-6-oxo-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CID 10737466
ethyl 5-bromo-2-fluorobenzoate
CID 21113016

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate (CID 63950828) is ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Br)cc2F)ccc1=O.
What is the InChIKey of ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is PSQBCNXDFDWQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c1-2-20-13(19)12-11(18)5-6-17(16-12)10-4-3-8(14)7-9(10)15/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate?
ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 341.14 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 63950828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).