ethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

C19H19F3N4O4 — CID 83273596

IUPACethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
SMILESCCOC(=O)N1CCc2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)cc2C1
InChIInChI=1S/C19H19F3N4O4/c1-2-30-18(29)25-7-6-15-12(10-25)8-17(28)26(24-15)11-16(27)23-14-5-3-4-13(9-14)19(20,21)22/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,23,27)
InChIKeySJXGETIYACWAEN-UHFFFAOYSA-N
MW424.38 g/mol
LogP2.42
Rot. Bonds4

About ethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

ethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (PubChem CID 83273596) has the molecular formula C19H19F3N4O4 and a molecular weight of 424.38 g/mol. Its IUPAC name is ethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
PubChem CID83273596
Molecular FormulaC19H19F3N4O4
Molecular Weight424.38 g/mol
Exact Mass424.14
IUPAC Nameethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
SMILESCCOC(=O)N1CCc2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)cc2C1
InChIInChI=1S/C19H19F3N4O4/c1-2-30-18(29)25-7-6-15-12(10-25)8-17(28)26(24-15)11-16(27)23-14-5-3-4-13(9-14)19(20,21)22/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,23,27)
InChIKeySJXGETIYACWAEN-UHFFFAOYSA-N
XLogP2.42
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The IUPAC name of ethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (CID 83273596) is ethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is CCOC(=O)N1CCc2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)cc2C1.
What is the InChIKey of ethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The InChIKey is SJXGETIYACWAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4/c1-2-30-18(29)25-7-6-15-12(10-25)8-17(28)26(24-15)11-16(27)23-14-5-3-4-13(9-14)19(20,21)22/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,23,27).
What are the key properties of ethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
ethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate has a molecular weight of 424.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is sourced from PubChem (CID 83273596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).