methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate

C14H12BrClN2O3 — CID 63951428

IUPACmethyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
SMILESCCc1cn(-c2ccc(Br)cc2Cl)nc(C(=O)OC)c1=O
InChIInChI=1S/C14H12BrClN2O3/c1-3-8-7-18(11-5-4-9(15)6-10(11)16)17-12(13(8)19)14(20)21-2/h4-7H,3H2,1-2H3
InChIKeyBXQANIFXUBRQCB-UHFFFAOYSA-N
MW371.62 g/mol
LogP3.00
Rot. Bonds3

About methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate

methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate (PubChem CID 63951428) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
PubChem CID63951428
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC Namemethyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
SMILESCCc1cn(-c2ccc(Br)cc2Cl)nc(C(=O)OC)c1=O
InChIInChI=1S/C14H12BrClN2O3/c1-3-8-7-18(11-5-4-9(15)6-10(11)16)17-12(13(8)19)14(20)21-2/h4-7H,3H2,1-2H3
InChIKeyBXQANIFXUBRQCB-UHFFFAOYSA-N
XLogP3.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(4-bromo-2-ethylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 81289323
dimethyl 1-(4-bromo-2-chlorophenyl)pyrazole-3,4-dicarboxylate
CID 3589679
methyl 1-(3,5-dichlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63951630
1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63953833
methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 63953636
ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63952233
methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 63952442
methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 107617183
methyl 1-(2,4-dimethylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 63953612
methyl 1-(3-bromo-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 107627497
1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952441
1-(2,4-difluorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952437

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate (CID 63951428) is methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate is CCc1cn(-c2ccc(Br)cc2Cl)nc(C(=O)OC)c1=O.
What is the InChIKey of methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate?
The InChIKey is BXQANIFXUBRQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c1-3-8-7-18(11-5-4-9(15)6-10(11)16)17-12(13(8)19)14(20)21-2/h4-7H,3H2,1-2H3.
What are the key properties of methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate?
methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate has a molecular weight of 371.62 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-2-chlorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 63951428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).