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

C13H8F4N2O4 — CID 66573071

IUPACmethyl 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]n(-c2ccc(F)cc2)c(=O)c1=O
InChIInChI=1S/C13H8F4N2O4/c1-23-12(22)8-9(20)11(21)19(18-10(8)13(15,16)17)7-4-2-6(14)3-5-7/h2-5,18H,1H3
InChIKeyULTAAKQGWXRJPO-UHFFFAOYSA-N
MW332.21 g/mol
LogP1.47
Rot. Bonds2

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

methyl 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate (PubChem CID 66573071) has the molecular formula C13H8F4N2O4 and a molecular weight of 332.21 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate
PubChem CID66573071
Molecular FormulaC13H8F4N2O4
Molecular Weight332.21 g/mol
Exact Mass332.04
IUPAC Namemethyl 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)[nH]n(-c2ccc(F)cc2)c(=O)c1=O
InChIInChI=1S/C13H8F4N2O4/c1-23-12(22)8-9(20)11(21)19(18-10(8)13(15,16)17)7-4-2-6(14)3-5-7/h2-5,18H,1H3
InChIKeyULTAAKQGWXRJPO-UHFFFAOYSA-N
XLogP1.47
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 51.47
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 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate (CID 66573071) is methyl 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate is COC(=O)c1c(C(F)(F)F)[nH]n(-c2ccc(F)cc2)c(=O)c1=O.
What is the InChIKey of methyl 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate?
The InChIKey is ULTAAKQGWXRJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N2O4/c1-23-12(22)8-9(20)11(21)19(18-10(8)13(15,16)17)7-4-2-6(14)3-5-7/h2-5,18H,1H3.
What are the key properties of methyl 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate?
methyl 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate has a molecular weight of 332.21 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-3,4-dioxo-6-(trifluoromethyl)-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 66573071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).