[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate

C16H14F3N3O4 — CID 33125830

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)NCC(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C16H14F3N3O4/c1-10-7-12(23)14(21-22(10)11-5-3-2-4-6-11)15(25)26-8-13(24)20-9-16(17,18)19/h2-7H,8-9H2,1H3,(H,20,24)
InChIKeyFRASCBDHVGHQLZ-UHFFFAOYSA-N
MW369.30 g/mol
LogP1.38
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 33125830) has the molecular formula C16H14F3N3O4 and a molecular weight of 369.30 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID33125830
Molecular FormulaC16H14F3N3O4
Molecular Weight369.30 g/mol
Exact Mass369.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)NCC(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C16H14F3N3O4/c1-10-7-12(23)14(21-22(10)11-5-3-2-4-6-11)15(25)26-8-13(24)20-9-16(17,18)19/h2-7H,8-9H2,1H3,(H,20,24)
InChIKeyFRASCBDHVGHQLZ-UHFFFAOYSA-N
XLogP1.38
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-2-oxoethyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124998
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124842
[2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125444
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33126295
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29240004
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 27971227
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409123
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27805528
[2-(2-methylpropylamino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 40709176
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 26550527
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 27935882
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29239885

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate (CID 33125830) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCC(=O)NCC(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is FRASCBDHVGHQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4/c1-10-7-12(23)14(21-22(10)11-5-3-2-4-6-11)15(25)26-8-13(24)20-9-16(17,18)19/h2-7H,8-9H2,1H3,(H,20,24).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 33125830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).