2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C19H18F3N3O4 — CID 55394146

IUPAC2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCCN2CCCC2=O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O4/c1-12-10-15(26)17(18(28)29-9-8-24-7-3-6-16(24)27)23-25(12)14-5-2-4-13(11-14)19(20,21)22/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyPHALFHBZYDAJIR-UHFFFAOYSA-N
MW409.36 g/mol
LogP2.34
Rot. Bonds5

About 2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 55394146) has the molecular formula C19H18F3N3O4 and a molecular weight of 409.36 g/mol. Its IUPAC name is 2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID55394146
Molecular FormulaC19H18F3N3O4
Molecular Weight409.36 g/mol
Exact Mass409.12
IUPAC Name2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCCN2CCCC2=O)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O4/c1-12-10-15(26)17(18(28)29-9-8-24-7-3-6-16(24)27)23-25(12)14-5-2-4-13(11-14)19(20,21)22/h2,4-5,10-11H,3,6-9H2,1H3
InChIKeyPHALFHBZYDAJIR-UHFFFAOYSA-N
XLogP2.34
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597
2-pyrazol-1-ylethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55973771
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16579065
[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16579053
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29245901
(3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 27971219
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29240004
[(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 9063337
6-methyl-3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 46564640
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 27971250
6-methyl-3-(4-propanoyl-1,4-diazepane-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 60538577

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of 2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 55394146) is 2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for 2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for 2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCCN2CCCC2=O)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is PHALFHBZYDAJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4/c1-12-10-15(26)17(18(28)29-9-8-24-7-3-6-16(24)27)23-25(12)14-5-2-4-13(11-14)19(20,21)22/h2,4-5,10-11H,3,6-9H2,1H3.
What are the key properties of 2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 409.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 55394146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).