(2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C15H12F3N3O4 — CID 7613604

IUPAC(2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(N)=O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O4/c1-8-5-11(22)13(14(24)25-7-12(19)23)20-21(8)10-4-2-3-9(6-10)15(16,17)18/h2-6H,7H2,1H3,(H2,19,23)
InChIKeyRMUILXLBBOBOAF-UHFFFAOYSA-N
MW355.27 g/mol
LogP1.20
Rot. Bonds4

About (2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

(2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 7613604) has the molecular formula C15H12F3N3O4 and a molecular weight of 355.27 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID7613604
Molecular FormulaC15H12F3N3O4
Molecular Weight355.27 g/mol
Exact Mass355.08
IUPAC Name(2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(N)=O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O4/c1-8-5-11(22)13(14(24)25-7-12(19)23)20-21(8)10-4-2-3-9(6-10)15(16,17)18/h2-6H,7H2,1H3,(H2,19,23)
InChIKeyRMUILXLBBOBOAF-UHFFFAOYSA-N
XLogP1.20
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 7613604) is (2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCC(N)=O)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is RMUILXLBBOBOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O4/c1-8-5-11(22)13(14(24)25-7-12(19)23)20-21(8)10-4-2-3-9(6-10)15(16,17)18/h2-6H,7H2,1H3,(H2,19,23).
What are the key properties of (2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
(2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 355.27 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 7613604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).