1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid

C13H11FN2O3 — CID 156756923

IUPAC1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESCCn1cc(-c2ccc(F)cc2)c(=O)c(C(=O)O)n1
InChIInChI=1S/C13H11FN2O3/c1-2-16-7-10(8-3-5-9(14)6-4-8)12(17)11(15-16)13(18)19/h3-7H,2H2,1H3,(H,18,19)
InChIKeyBCQMQZNGBQQACN-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.77
Rot. Bonds3

About 1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid

1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid (PubChem CID 156756923) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is 1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
PubChem CID156756923
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid
SMILESCCn1cc(-c2ccc(F)cc2)c(=O)c(C(=O)O)n1
InChIInChI=1S/C13H11FN2O3/c1-2-16-7-10(8-3-5-9(14)6-4-8)12(17)11(15-16)13(18)19/h3-7H,2H2,1H3,(H,18,19)
InChIKeyBCQMQZNGBQQACN-UHFFFAOYSA-N
XLogP1.77
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid;ethyl 1-cyclopropyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 163799738
ethyl 5-(4-fluorophenyl)-1-methyl-4-oxopyridazine-3-carboxylate
CID 175918303
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145
ethyl 5-(4-fluorophenyl)-4-oxo-1-prop-2-enylpyridazine-3-carboxylate;ethyl 4-(4-fluorophenyl)-5-oxo-2H-pyridine-6-carboxylate
CID 167644670
3-(4-fluorophenyl)-1-propylpyrazole-4-carboxylic acid
CID 61266506
1-(2,4-difluorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952437
3-acetyl-1-ethylpyrazole-4-carboxylic acid
CID 82407978
6-fluoro-3-(4-fluorophenyl)pyridine-2-carboxylic acid
CID 46313893
1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid
CID 19624811
4-(2,3-dihydro-1H-inden-4-yl)-1-ethylpyrazole-3-carboxylic acid
CID 167748784
3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid
CID 107957133
4-oxo-1,5-dipentylpyridazine-3-carboxylic acid
CID 70483248

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid (CID 156756923) is 1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid is CCn1cc(-c2ccc(F)cc2)c(=O)c(C(=O)O)n1.
What is the InChIKey of 1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid?
The InChIKey is BCQMQZNGBQQACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-2-16-7-10(8-3-5-9(14)6-4-8)12(17)11(15-16)13(18)19/h3-7H,2H2,1H3,(H,18,19).
What are the key properties of 1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid?
1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid has a molecular weight of 262.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(4-fluorophenyl)-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 156756923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).