1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid

C11H6F2N2O3 — CID 51042763

IUPAC1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(F)c(F)c2)ccc1=O
InChIInChI=1S/C11H6F2N2O3/c12-7-2-1-6(5-8(7)13)15-4-3-9(16)10(14-15)11(17)18/h1-5H,(H,17,18)
InChIKeyAHKBORHBZDSFRD-UHFFFAOYSA-N
MW252.18 g/mol
LogP1.21
Rot. Bonds2

About 1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid

1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid (PubChem CID 51042763) has the molecular formula C11H6F2N2O3 and a molecular weight of 252.18 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid
PubChem CID51042763
Molecular FormulaC11H6F2N2O3
Molecular Weight252.18 g/mol
Exact Mass252.03
IUPAC Name1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESO=C(O)c1nn(-c2ccc(F)c(F)c2)ccc1=O
InChIInChI=1S/C11H6F2N2O3/c12-7-2-1-6(5-8(7)13)15-4-3-9(16)10(14-15)11(17)18/h1-5H,(H,17,18)
InChIKeyAHKBORHBZDSFRD-UHFFFAOYSA-N
XLogP1.21
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid
CID 2784470
4-Oxo-1-phenyl-1,4-dihydro-3-pyridazinecarboxylic acid
CID 1481296
3-[3-(Dimethylamino)acryloyl]-1-(4-fluorophenyl)-1,4-dihydropyridazin-4-one
CID 5704001
Methyl 1-(4-fluorophenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxylate
CID 2745041
1-(4-Ethylphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
CID 8072360
Methyl 4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxylate
CID 1481306
1,4-Dihydro-4-oxo-1-(3-(trifluoromethyl)phenyl)-3-pyridazinecarboxylic acid
CID 1481309
1-(4-Fluorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
CID 8022519
1-(2-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
CID 7130847
1-(4-Methylphenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
CID 1481297
4-Oxo-1-(m-tolyl)-1,4-dihydropyridazine-3-carboxylic acid
CID 8071716
1-(4-Chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
CID 653448

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid (CID 51042763) is 1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid is O=C(O)c1nn(-c2ccc(F)c(F)c2)ccc1=O.
What is the InChIKey of 1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid?
The InChIKey is AHKBORHBZDSFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N2O3/c12-7-2-1-6(5-8(7)13)15-4-3-9(16)10(14-15)11(17)18/h1-5H,(H,17,18).
What are the key properties of 1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid?
1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid has a molecular weight of 252.18 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 51042763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).