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

C22H17F3N4O6 — CID 27971250

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17F3N4O6/c1-12-6-7-15(10-17(12)29(33)34)26-19(31)11-35-21(32)20-18(30)8-13(2)28(27-20)16-5-3-4-14(9-16)22(23,24)25/h3-10H,11H2,1-2H3,(H,26,31)
InChIKeyDVDDIGSCQJSSCN-UHFFFAOYSA-N
MW490.39 g/mol
LogP3.57
Rot. Bonds6

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

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 27971250) has the molecular formula C22H17F3N4O6 and a molecular weight of 490.39 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID27971250
Molecular FormulaC22H17F3N4O6
Molecular Weight490.39 g/mol
Exact Mass490.11
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C22H17F3N4O6/c1-12-6-7-15(10-17(12)29(33)34)26-19(31)11-35-21(32)20-18(30)8-13(2)28(27-20)16-5-3-4-14(9-16)22(23,24)25/h3-10H,11H2,1-2H3,(H,26,31)
InChIKeyDVDDIGSCQJSSCN-UHFFFAOYSA-N
XLogP3.57
TPSA133.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29239885
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29240004
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 46626045
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409123
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 55757369
(3-nitrophenyl)methyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 27971219
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 7613597
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 26550527
[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16579053
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 27971227
(2-anilino-2-oxoethyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124998
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 4847128

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 27971250) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)cc2=O)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is DVDDIGSCQJSSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O6/c1-12-6-7-15(10-17(12)29(33)34)26-19(31)11-35-21(32)20-18(30)8-13(2)28(27-20)16-5-3-4-14(9-16)22(23,24)25/h3-10H,11H2,1-2H3,(H,26,31).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 490.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 27971250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).