1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

C11H10BrN3O3 — CID 104798862

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(Cc2cncc(Br)c2)C(=O)CC1
InChIInChI=1S/C11H10BrN3O3/c12-8-3-7(4-13-5-8)6-15-10(16)2-1-9(14-15)11(17)18/h3-5H,1-2,6H2,(H,17,18)
InChIKeyFYPGAGXQDZEVOE-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.41
Rot. Bonds3

About 1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 104798862) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID104798862
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(Cc2cncc(Br)c2)C(=O)CC1
InChIInChI=1S/C11H10BrN3O3/c12-8-3-7(4-13-5-8)6-15-10(16)2-1-9(14-15)11(17)18/h3-5H,1-2,6H2,(H,17,18)
InChIKeyFYPGAGXQDZEVOE-UHFFFAOYSA-N
XLogP1.41
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 43563822
1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 60792491
1-[(1-methylpyrazol-3-yl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 82870145
2-benzyl-6-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55762183
1-(2,2-difluoroethyl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 63937995
1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857
2-[(5-bromo-3-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 104800326
1-[1-[(5-bromo-3-pyridinyl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 104800474
1-[(5-bromo-3-pyridinyl)methyl]indole-5-carboxylic acid
CID 104798906
1-[4-[(5-bromo-3-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 115609180
1-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydroquinolin-4-one
CID 113454245
2-(5-bromo-3-pyridinyl)-1-piperidin-1-ylethanone
CID 18985988

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid (CID 104798862) is 1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is O=C(O)C1=NN(Cc2cncc(Br)c2)C(=O)CC1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is FYPGAGXQDZEVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c12-8-3-7(4-13-5-8)6-15-10(16)2-1-9(14-15)11(17)18/h3-5H,1-2,6H2,(H,17,18).
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid?
1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 312.12 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 104798862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).