ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate

C14H13FN2O3 — CID 63952618

IUPACethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(F)c2C)ccc1=O
InChIInChI=1S/C14H13FN2O3/c1-3-20-14(19)13-12(18)7-8-17(16-13)11-6-4-5-10(15)9(11)2/h4-8H,3H2,1-2H3
InChIKeyATCWQJXSKLPHNP-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.86
Rot. Bonds3

About ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate

ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 63952618) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
PubChem CID63952618
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Nameethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(F)c2C)ccc1=O
InChIInChI=1S/C14H13FN2O3/c1-3-20-14(19)13-12(18)7-8-17(16-13)11-6-4-5-10(15)9(11)2/h4-8H,3H2,1-2H3
InChIKeyATCWQJXSKLPHNP-UHFFFAOYSA-N
XLogP1.86
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-fluoro-4-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63951418
ethyl 1-(5-bromo-2,4-difluorophenyl)-4-oxopyridazine-3-carboxylate
CID 102855148
ethyl 1-(4-bromo-2-fluorophenyl)-4-oxopyridazine-3-carboxylate
CID 63950828
ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate
CID 122241161
ethyl 1-(4-bromo-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 81286998
ethyl 1-(3-methoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63950822
ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate
CID 63952405
ethyl 4-chloro-1-(2,6-difluorophenyl)pyrazole-3-carboxylate
CID 155290443
ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655209
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
1-(2-ethylphenyl)-4-oxopyridazine-3-carboxylic acid
CID 63951805
ethyl 2,6-difluorobenzoate
CID 519631

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate (CID 63952618) is ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(F)c2C)ccc1=O.
What is the InChIKey of ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is ATCWQJXSKLPHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-3-20-14(19)13-12(18)7-8-17(16-13)11-6-4-5-10(15)9(11)2/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate?
ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 276.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 63952618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).