1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid

C12H7BrClFN2O3 — CID 107617181

IUPAC1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cn(-c2c(Cl)cc(F)cc2Br)nc(C(=O)O)c1=O
InChIInChI=1S/C12H7BrClFN2O3/c1-5-4-17(16-9(11(5)18)12(19)20)10-7(13)2-6(15)3-8(10)14/h2-4H,1H3,(H,19,20)
InChIKeyKPONNPPBOHJPJH-UHFFFAOYSA-N
MW361.55 g/mol
LogP2.79
Rot. Bonds2

About 1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid

1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 107617181) has the molecular formula C12H7BrClFN2O3 and a molecular weight of 361.55 g/mol. Its IUPAC name is 1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
PubChem CID107617181
Molecular FormulaC12H7BrClFN2O3
Molecular Weight361.55 g/mol
Exact Mass359.93
IUPAC Name1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cn(-c2c(Cl)cc(F)cc2Br)nc(C(=O)O)c1=O
InChIInChI=1S/C12H7BrClFN2O3/c1-5-4-17(16-9(11(5)18)12(19)20)10-7(13)2-6(15)3-8(10)14/h2-4H,1H3,(H,19,20)
InChIKeyKPONNPPBOHJPJH-UHFFFAOYSA-N
XLogP2.79
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-bromo-6-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 107613679
1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 104728390
1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63953833
1-(3-chloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63952624
1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 79771802
1-(5-bromo-4-fluoro-2-methylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 107592971
5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid
CID 58072520
1-(2-bromo-6-chloro-4-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carboxylic acid
CID 107615440
methyl 1-(4-bromo-3-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 107617183
5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 58072379
1-(2-chloro-5-methylphenyl)-4-methylpyrazole-3-carboxylic acid
CID 107626269
4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 116818670

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid (CID 107617181) is 1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid is Cc1cn(-c2c(Cl)cc(F)cc2Br)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is KPONNPPBOHJPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClFN2O3/c1-5-4-17(16-9(11(5)18)12(19)20)10-7(13)2-6(15)3-8(10)14/h2-4H,1H3,(H,19,20).
What are the key properties of 1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 361.55 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 107617181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).