1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid

C12H8FIN2O3 — CID 79771802

IUPAC1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cn(-c2ccc(F)cc2I)nc(C(=O)O)c1=O
InChIInChI=1S/C12H8FIN2O3/c1-6-5-16(15-10(11(6)17)12(18)19)9-3-2-7(13)4-8(9)14/h2-5H,1H3,(H,18,19)
InChIKeyIDPXKZHNRHUBLR-UHFFFAOYSA-N
MW374.11 g/mol
LogP1.98
Rot. Bonds2

About 1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid

1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 79771802) has the molecular formula C12H8FIN2O3 and a molecular weight of 374.11 g/mol. Its IUPAC name is 1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
PubChem CID79771802
Molecular FormulaC12H8FIN2O3
Molecular Weight374.11 g/mol
Exact Mass373.96
IUPAC Name1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cn(-c2ccc(F)cc2I)nc(C(=O)O)c1=O
InChIInChI=1S/C12H8FIN2O3/c1-6-5-16(15-10(11(6)17)12(18)19)9-3-2-7(13)4-8(9)14/h2-5H,1H3,(H,18,19)
InChIKeyIDPXKZHNRHUBLR-UHFFFAOYSA-N
XLogP1.98
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.11
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952437
1-(4-bromo-2-chlorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63953833
1-(2,5-dichloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 104728390
5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylic acid
CID 58072520
1-(3-chloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63952624
1-(2-bromo-6-chloro-4-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 107617181
1-(2,4-difluorophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43133814
5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
CID 58072379
5-methyl-1-(2-methyl-3-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63981948
1-(4-fluoro-2-iodophenyl)-3,4-dimethylpyrrole-2,5-dione
CID 79766324
1-(4-fluoro-2-methylphenyl)pyrazole-3-carboxylic acid
CID 28974076
5-ethyl-1-(4-fluoro-2-iodophenyl)triazole-4-carboxylic acid
CID 79766165

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid (CID 79771802) is 1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid is Cc1cn(-c2ccc(F)cc2I)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is IDPXKZHNRHUBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FIN2O3/c1-6-5-16(15-10(11(6)17)12(18)19)9-3-2-7(13)4-8(9)14/h2-5H,1H3,(H,18,19).
What are the key properties of 1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid?
1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 374.11 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-iodophenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 79771802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).