ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate

C18H19FN2O4 — CID 100786062

IUPACethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C(C)(C)C)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C18H19FN2O4/c1-5-25-17(24)13-10-14(15(22)18(2,3)4)20-21(16(13)23)12-8-6-11(19)7-9-12/h6-10H,5H2,1-4H3
InChIKeyHBRQXJICZJLHDS-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.78
Rot. Bonds4

About ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate

ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate (PubChem CID 100786062) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate
PubChem CID100786062
Molecular FormulaC18H19FN2O4
Molecular Weight346.36 g/mol
Exact Mass346.13
IUPAC Nameethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C(C)(C)C)nn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C18H19FN2O4/c1-5-25-17(24)13-10-14(15(22)18(2,3)4)20-21(16(13)23)12-8-6-11(19)7-9-12/h6-10H,5H2,1-4H3
InChIKeyHBRQXJICZJLHDS-UHFFFAOYSA-N
XLogP2.78
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-(2,2-dimethylpropanoyl)-2-(4-methylphenyl)-3-oxopyridazine-4-carboxylate
CID 100786031
ethyl 6-(2,2-dimethylpropanoyl)-3-oxo-2-phenylpyridazine-4-carboxylate
CID 100786022
ethyl 2-(3-bromophenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylate
CID 100786074
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 5-cyano-1-(4-fluorophenyl)-4-methyl-6-oxopyridazine-3-carboxylate
CID 709551
6-acetyl-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785649
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
ethyl 5-[(2R,3S)-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087788
ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087770
2-(3-chloro-4-methoxyphenyl)-6-(2,2-dimethylpropanoyl)-3-oxopyridazine-4-carboxylic acid
CID 100786009
ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
CID 169498735

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate?
The IUPAC name of ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate (CID 100786062) is ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate.
What is the SMILES notation for ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate?
The canonical SMILES for ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate is CCOC(=O)c1cc(C(=O)C(C)(C)C)nn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate?
The InChIKey is HBRQXJICZJLHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-5-25-17(24)13-10-14(15(22)18(2,3)4)20-21(16(13)23)12-8-6-11(19)7-9-12/h6-10H,5H2,1-4H3.
What are the key properties of ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate?
ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate has a molecular weight of 346.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxylate is sourced from PubChem (CID 100786062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).