methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C13H10F3N3O3 — CID 14638828

IUPACmethyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)cc1N
InChIInChI=1S/C13H10F3N3O3/c1-22-12(21)11-9(17)6-10(20)19(18-11)8-4-2-3-7(5-8)13(14,15)16/h2-6H,17H2,1H3
InChIKeyXHXLFPXILFJXNE-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.62
Rot. Bonds2

About methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 14638828) has the molecular formula C13H10F3N3O3 and a molecular weight of 313.24 g/mol. Its IUPAC name is methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID14638828
Molecular FormulaC13H10F3N3O3
Molecular Weight313.24 g/mol
Exact Mass313.07
IUPAC Namemethyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)cc1N
InChIInChI=1S/C13H10F3N3O3/c1-22-12(21)11-9(17)6-10(20)19(18-11)8-4-2-3-7(5-8)13(14,15)16/h2-6H,17H2,1H3
InChIKeyXHXLFPXILFJXNE-UHFFFAOYSA-N
XLogP1.62
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 14638828) is methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is COC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)cc1N.
What is the InChIKey of methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is XHXLFPXILFJXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O3/c1-22-12(21)11-9(17)6-10(20)19(18-11)8-4-2-3-7(5-8)13(14,15)16/h2-6H,17H2,1H3.
What are the key properties of methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 313.24 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 14638828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).