1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid

C12H7BrF2N2O4 — CID 58072325

IUPAC1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
SMILESCOc1cn(-c2cc(F)c(Br)cc2F)nc(C(=O)O)c1=O
InChIInChI=1S/C12H7BrF2N2O4/c1-21-9-4-17(16-10(11(9)18)12(19)20)8-3-6(14)5(13)2-7(8)15/h2-4H,1H3,(H,19,20)
InChIKeyBVWWMVXHAOQGRC-UHFFFAOYSA-N
MW361.10 g/mol
LogP1.98
Rot. Bonds3

About 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid

1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid (PubChem CID 58072325) has the molecular formula C12H7BrF2N2O4 and a molecular weight of 361.10 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
PubChem CID58072325
Molecular FormulaC12H7BrF2N2O4
Molecular Weight361.10 g/mol
Exact Mass359.96
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
SMILESCOc1cn(-c2cc(F)c(Br)cc2F)nc(C(=O)O)c1=O
InChIInChI=1S/C12H7BrF2N2O4/c1-21-9-4-17(16-10(11(9)18)12(19)20)8-3-6(14)5(13)2-7(8)15/h2-4H,1H3,(H,19,20)
InChIKeyBVWWMVXHAOQGRC-UHFFFAOYSA-N
XLogP1.98
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.10
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxo-1,4-dihydropyridazine-3-carboxylate
CID 58072213
1-(3-Bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 58072333
1-(4-Bromo-2,5-difluorophenyl)-N,5-dimethoxy-N-methyl-4-oxo-1,4-dihydropyridazine-3-carboxamide
CID 58072346
3-Acetyl-1-(4-bromo-2,5-difluorophenyl)-5-methoxypyridazin-4(1H)-one
CID 58072382
1-(3-Bromo-2-fluorophenyl)-5-methoxy-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
CID 59436190
Methyl 1-(2-fluorophenyl)-5-methoxy-4-oxo-1,4-dihydropyridazine-3-carboxylate
CID 59436197
Methyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxo-1,4-dihydropyridazine-3-carboxylate
CID 59436204
1-(2-Fluoro-5-iodophenyl)-5-methoxy-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
CID 59436249
3-Acetyl-1-(3-bromo-2-fluorophenyl)-5-methoxypyridazin-4(1H)-one
CID 59436258
1-(4-Fluorophenyl)-5-hydroxy-4-oxopyridazine-3-carboxylic acid
CID 117961612
1-(4-Fluorophenyl)-5-(2-methoxyethoxy)-4-oxopyridazine-3-carboxylic acid
CID 150825540
1-(4-Bromo-2,5-difluorophenyl)-5-methoxypyridazin-4-one
CID 153976063

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid (CID 58072325) is 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid is COc1cn(-c2cc(F)c(Br)cc2F)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
The InChIKey is BVWWMVXHAOQGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2N2O4/c1-21-9-4-17(16-10(11(9)18)12(19)20)8-3-6(14)5(13)2-7(8)15/h2-4H,1H3,(H,19,20).
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid has a molecular weight of 361.10 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 58072325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).