5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate

C13H8F3N2O4- — CID 54719430

IUPAC5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate
SMILESCOC(=O)c1c(C(F)(F)F)nn(-c2ccccc2)c(=O)c1[O-]
InChIInChI=1S/C13H9F3N2O4/c1-22-12(21)8-9(19)11(20)18(7-5-3-2-4-6-7)17-10(8)13(14,15)16/h2-6,19H,1H3/p-1
InChIKeyINSWCAKSNOKXFA-UHFFFAOYSA-M
MW313.21 g/mol
LogP1.11
Rot. Bonds2

About 5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate

5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate (PubChem CID 54719430) has the molecular formula C13H8F3N2O4- and a molecular weight of 313.21 g/mol. Its IUPAC name is 5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate.

Molecular Properties

Compound Name5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate
PubChem CID54719430
Molecular FormulaC13H8F3N2O4-
Molecular Weight313.21 g/mol
Exact Mass313.04
IUPAC Name5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate
SMILESCOC(=O)c1c(C(F)(F)F)nn(-c2ccccc2)c(=O)c1[O-]
InChIInChI=1S/C13H9F3N2O4/c1-22-12(21)8-9(19)11(20)18(7-5-3-2-4-6-7)17-10(8)13(14,15)16/h2-6,19H,1H3/p-1
InChIKeyINSWCAKSNOKXFA-UHFFFAOYSA-M
XLogP1.11
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate
CID 51372770
phenyl-[1-phenyl-3,5-bis(trifluoromethyl)pyrazol-4-yl]methanone
CID 162535186
5-amino-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 25148512
methyl 5-(azepan-1-yl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 10138460
dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate
CID 14031226
methyl 5-amino-7-methyl-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 2814245
methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate
CID 66573383
dimethyl 5-(methoxymethyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 15942029
dimethyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169387527
methyl 5-methoxy-6-oxo-1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)pyridazine-4-carboxylate
CID 66573282
methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate
CID 134094759
methyl 4-[4-oxo-3-(trifluoromethyl)-6,7-dihydro-5H-indazol-1-yl]benzoate
CID 110458760

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate?
The IUPAC name of 5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate (CID 54719430) is 5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate.
What is the SMILES notation for 5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate?
The canonical SMILES for 5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate is COC(=O)c1c(C(F)(F)F)nn(-c2ccccc2)c(=O)c1[O-].
What is the InChIKey of 5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate?
The InChIKey is INSWCAKSNOKXFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H9F3N2O4/c1-22-12(21)8-9(19)11(20)18(7-5-3-2-4-6-7)17-10(8)13(14,15)16/h2-6,19H,1H3/p-1.
What are the key properties of 5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate?
5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate has a molecular weight of 313.21 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate is sourced from PubChem (CID 54719430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).