methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate

C7H5F3N2O3 — CID 131255256

IUPACmethyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C7H5F3N2O3/c1-15-6(14)3-2-4(7(8,9)10)11-12-5(3)13/h2H,1H3,(H,12,13)
InChIKeyMGESAAUJGIIVAT-UHFFFAOYSA-N
MW222.12 g/mol
LogP0.58
Rot. Bonds1

About methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate

methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate (PubChem CID 131255256) has the molecular formula C7H5F3N2O3 and a molecular weight of 222.12 g/mol. Its IUPAC name is methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate
PubChem CID131255256
Molecular FormulaC7H5F3N2O3
Molecular Weight222.12 g/mol
Exact Mass222.03
IUPAC Namemethyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)n[nH]c1=O
InChIInChI=1S/C7H5F3N2O3/c1-15-6(14)3-2-4(7(8,9)10)11-12-5(3)13/h2H,1H3,(H,12,13)
InChIKeyMGESAAUJGIIVAT-UHFFFAOYSA-N
XLogP0.58
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-chlorophenyl)-6-oxo-1H-pyridazine-5-carboxylate
CID 142411116
methyl 5-(difluoromethyl)-2-(trifluoromethyl)pyridine-4-carboxylate
CID 134664339
methyl 2-(difluoromethyl)-3-fluoro-6-(trifluoromethyl)pyridine-4-carboxylate
CID 133104062
methyl 2,6-bis(trifluoromethyl)quinoline-4-carboxylate
CID 125494080
methyl 6-oxo-2-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 134659863
methyl 2-chloro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 46311111
2-methyl-2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoic acid
CID 105478793
methyl 2-hydroxy-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]benzoate
CID 136609734
methyl 3-cyano-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-4-carboxylate
CID 133106210
methyl 8-bromo-2-(trifluoromethyl)quinoline-4-carboxylate
CID 10892971
methyl 6-(fluoromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134680790
tert-butyl N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbamate
CID 59637276

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate?
The IUPAC name of methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate (CID 131255256) is methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate.
What is the SMILES notation for methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate?
The canonical SMILES for methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate is COC(=O)c1cc(C(F)(F)F)n[nH]c1=O.
What is the InChIKey of methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate?
The InChIKey is MGESAAUJGIIVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3/c1-15-6(14)3-2-4(7(8,9)10)11-12-5(3)13/h2H,1H3,(H,12,13).
What are the key properties of methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate?
methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate has a molecular weight of 222.12 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-3-(trifluoromethyl)-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 131255256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).