methyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate

C13H9F3N2O4 — CID 10018495

IUPACmethyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]n(-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/h2-6,17H,1H3
InChIKeyPKZOCMOURFSVRE-UHFFFAOYSA-N
MW314.22 g/mol
LogP1.33
Rot. Bonds2

About methyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate

methyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate (PubChem CID 10018495) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is methyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate
PubChem CID10018495
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Namemethyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]n(-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/h2-6,17H,1H3
InChIKeyPKZOCMOURFSVRE-UHFFFAOYSA-N
XLogP1.33
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate?
The IUPAC name of methyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate (CID 10018495) is methyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate.
What is the SMILES notation for methyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate?
The canonical SMILES for methyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate is COC(=O)c1c(C(F)(F)F)[nH]n(-c2ccccc2)c(=O)c1=O.
What is the InChIKey of methyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate?
The InChIKey is PKZOCMOURFSVRE-UHFFFAOYSA-N. 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/h2-6,17H,1H3.
What are the key properties of methyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate?
methyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate has a molecular weight of 314.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dioxo-2-phenyl-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 10018495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).