1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid

C14H12BrClN2O3 — CID 81256905

IUPAC1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid
SMILESCC(C)c1cn(-c2cc(Cl)ccc2Br)nc(C(=O)O)c1=O
InChIInChI=1S/C14H12BrClN2O3/c1-7(2)9-6-18(17-12(13(9)19)14(20)21)11-5-8(16)3-4-10(11)15/h3-7H,1-2H3,(H,20,21)
InChIKeyPDDVBFMQHQAPHW-UHFFFAOYSA-N
MW371.62 g/mol
LogP3.47
Rot. Bonds3

About 1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid

1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid (PubChem CID 81256905) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is 1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid
PubChem CID81256905
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC Name1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid
SMILESCC(C)c1cn(-c2cc(Cl)ccc2Br)nc(C(=O)O)c1=O
InChIInChI=1S/C14H12BrClN2O3/c1-7(2)9-6-18(17-12(13(9)19)14(20)21)11-5-8(16)3-4-10(11)15/h3-7H,1-2H3,(H,20,21)
InChIKeyPDDVBFMQHQAPHW-UHFFFAOYSA-N
XLogP3.47
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 116818670
1-(5-chloro-2-methylphenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952441
1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63953833
1-(4-chloro-2-propan-2-ylphenyl)imidazole-4-carboxylic acid
CID 134530736
1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylic acid
CID 43324452
4-bromo-1-(2-bromo-5-chlorophenyl)pyrrole-2-carboxylic acid
CID 114606205
N-[[1-(2-bromo-5-chlorophenyl)pyrazol-3-yl]methyl]propan-2-amine
CID 81271665
1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 104728390
methyl 1-(5-chloro-2-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylate
CID 63952442
1-(5-chloro-2-nitrophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43381233
1-[1-(2-bromo-5-chlorophenyl)triazol-4-yl]-2-methylpropan-1-amine
CID 114202228
2-(2-bromo-5-chlorophenyl)-2-(propan-2-ylamino)acetic acid
CID 66155862

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid (CID 81256905) is 1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid is CC(C)c1cn(-c2cc(Cl)ccc2Br)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid?
The InChIKey is PDDVBFMQHQAPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c1-7(2)9-6-18(17-12(13(9)19)14(20)21)11-5-8(16)3-4-10(11)15/h3-7H,1-2H3,(H,20,21).
What are the key properties of 1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid?
1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid has a molecular weight of 371.62 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chlorophenyl)-4-oxo-5-propan-2-ylpyridazine-3-carboxylic acid is sourced from PubChem (CID 81256905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).