ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate

C8H8F2N2O3 — CID 135201369

IUPACethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)n[nH]c1=O
InChIInChI=1S/C8H8F2N2O3/c1-2-15-8(14)4-3-5(6(9)10)11-12-7(4)13/h3,6H,2H2,1H3,(H,12,13)
InChIKeyLZRZWVLXBSVOIW-UHFFFAOYSA-N
MW218.16 g/mol
LogP0.88
Rot. Bonds3

About ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate

ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate (PubChem CID 135201369) has the molecular formula C8H8F2N2O3 and a molecular weight of 218.16 g/mol. Its IUPAC name is ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate
PubChem CID135201369
Molecular FormulaC8H8F2N2O3
Molecular Weight218.16 g/mol
Exact Mass218.05
IUPAC Nameethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate
SMILESCCOC(=O)c1cc(C(F)F)n[nH]c1=O
InChIInChI=1S/C8H8F2N2O3/c1-2-15-8(14)4-3-5(6(9)10)11-12-7(4)13/h3,6H,2H2,1H3,(H,12,13)
InChIKeyLZRZWVLXBSVOIW-UHFFFAOYSA-N
XLogP0.88
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.16
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-cyclopropyl-6-oxo-1H-pyridazine-5-carboxylate
CID 121205225
ethyl 3-(difluoromethyl)-6-methyl-2-oxo-1H-pyridine-4-carboxylate
CID 133103413
ethyl 3-(2-fluorophenyl)-6-oxo-1H-pyridazine-5-carboxylate
CID 121205182
ethyl 3-amino-2-chloro-6-(difluoromethyl)pyridine-4-carboxylate
CID 134671239
ethyl 6-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
CID 133105829
ethyl 6-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 133091151
ethyl 3-amino-6-(difluoromethyl)-2-methoxypyridine-4-carboxylate
CID 134658643
ethyl 6-(difluoromethyl)-2,3-dimethoxypyridine-4-carboxylate
CID 134670769
ethyl 6-(difluoromethyl)-3-hydroxy-2-oxo-1H-pyridine-4-carboxylate
CID 133093299
ethyl 4-chloro-6-(difluoromethyl)pyridine-3-carboxylate
CID 133088345
ethyl 3-chloro-6-(difluoromethyl)-2-oxo-1H-pyridine-4-carboxylate
CID 134674785
ethyl 6-(difluoromethyl)-4-methoxypyridine-3-carboxylate
CID 134682660

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate?
The IUPAC name of ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate (CID 135201369) is ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate.
What is the SMILES notation for ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate?
The canonical SMILES for ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate is CCOC(=O)c1cc(C(F)F)n[nH]c1=O.
What is the InChIKey of ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate?
The InChIKey is LZRZWVLXBSVOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O3/c1-2-15-8(14)4-3-5(6(9)10)11-12-7(4)13/h3,6H,2H2,1H3,(H,12,13).
What are the key properties of ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate?
ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate has a molecular weight of 218.16 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 135201369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).