1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid

C12H8ClFN2O3 — CID 18769954

IUPAC1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc(=O)c(C(=O)O)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H8ClFN2O3/c1-6-4-10(17)11(12(18)19)15-16(6)7-2-3-9(14)8(13)5-7/h2-5H,1H3,(H,18,19)
InChIKeyDCDWKMWKWVUGOO-UHFFFAOYSA-N
MW282.66 g/mol
LogP2.03
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid

1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid (PubChem CID 18769954) has the molecular formula C12H8ClFN2O3 and a molecular weight of 282.66 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
PubChem CID18769954
Molecular FormulaC12H8ClFN2O3
Molecular Weight282.66 g/mol
Exact Mass282.02
IUPAC Name1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
SMILESCc1cc(=O)c(C(=O)O)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H8ClFN2O3/c1-6-4-10(17)11(12(18)19)15-16(6)7-2-3-9(14)8(13)5-7/h2-5H,1H3,(H,18,19)
InChIKeyDCDWKMWKWVUGOO-UHFFFAOYSA-N
XLogP2.03
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.66
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Fenridazon
CID 197225
Clofencet
CID 123627
1-(2-Chlorophenyl)-6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
CID 4962426
6-Methyl-4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxylic acid
CID 2784470
Methyl 1-(3-chlorophenyl)-4-oxo-1,4-dihydro-3-pyridazinecarboxylate
CID 1481307
Ethyl 1-(4-chlorophenyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridazinecarboxylate
CID 3777338
Fenridazon potassium
CID 23667457
1-(2-Fluorophenyl)-6-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
CID 7130847
1-(4-Chlorophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylic acid
CID 653448
Fenridazone-sodium
CID 23671942
1-(4-Fluorophenyl)-1,4-dihydro-4-oxo-6-methylpyridazine-3-carboxylic acid
CID 11715748
1-(3-Fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 11715749

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid (CID 18769954) is 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid is Cc1cc(=O)c(C(=O)O)nn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
The InChIKey is DCDWKMWKWVUGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O3/c1-6-4-10(17)11(12(18)19)15-16(6)7-2-3-9(14)8(13)5-7/h2-5H,1H3,(H,18,19).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid has a molecular weight of 282.66 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 18769954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).