methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate

C13H10BrClN2O3 — CID 107617183

IUPACmethyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Br)c(Cl)c2)cc(C)c1=O
InChIInChI=1S/C13H10BrClN2O3/c1-7-6-17(8-3-4-9(14)10(15)5-8)16-11(12(7)18)13(19)20-2/h3-6H,1-2H3
InChIKeyWSDIXSXTLSNNEA-UHFFFAOYSA-N
MW357.59 g/mol
LogP2.74
Rot. Bonds2

About methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate

methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 107617183) has the molecular formula C13H10BrClN2O3 and a molecular weight of 357.59 g/mol. Its IUPAC name is methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate
PubChem CID107617183
Molecular FormulaC13H10BrClN2O3
Molecular Weight357.59 g/mol
Exact Mass355.96
IUPAC Namemethyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(Br)c(Cl)c2)cc(C)c1=O
InChIInChI=1S/C13H10BrClN2O3/c1-7-6-17(8-3-4-9(14)10(15)5-8)16-11(12(7)18)13(19)20-2/h3-6H,1-2H3
InChIKeyWSDIXSXTLSNNEA-UHFFFAOYSA-N
XLogP2.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.59
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63952624
methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 63952442
methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 107627497
methyl 1-(3,4-dichlorophenyl)-4-formylpyrazole-3-carboxylate
CID 94712373
methyl 1-(2,4-dimethylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 63953612
methyl 1-(4-bromo-2-ethylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 81289323
methyl 1-(3-chloro-4-fluorophenyl)-4-hydroxypyrazole-3-carboxylate
CID 705932
methyl 1-(3,5-dichlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63951630
methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63951428
methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate
CID 107346194
methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 63953636
1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63953833

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate (CID 107617183) is methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2ccc(Br)c(Cl)c2)cc(C)c1=O.
What is the InChIKey of methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is WSDIXSXTLSNNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O3/c1-7-6-17(8-3-4-9(14)10(15)5-8)16-11(12(7)18)13(19)20-2/h3-6H,1-2H3.
What are the key properties of methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 357.59 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 107617183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).