cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate

C15H10F3N3O3 — CID 7613597

IUPACcyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC#N)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3N3O3/c1-9-7-12(22)13(14(23)24-6-5-19)20-21(9)11-4-2-3-10(8-11)15(16,17)18/h2-4,7-8H,6H2,1H3
InChIKeySJUWALDMCOYOLQ-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.24
Rot. Bonds3

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

cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (PubChem CID 7613597) has the molecular formula C15H10F3N3O3 and a molecular weight of 337.26 g/mol. Its IUPAC name is cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namecyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
PubChem CID7613597
Molecular FormulaC15H10F3N3O3
Molecular Weight337.26 g/mol
Exact Mass337.07
IUPAC Namecyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC#N)nn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H10F3N3O3/c1-9-7-12(22)13(14(23)24-6-5-19)20-21(9)11-4-2-3-10(8-11)15(16,17)18/h2-4,7-8H,6H2,1H3
InChIKeySJUWALDMCOYOLQ-UHFFFAOYSA-N
XLogP2.24
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze cyanomethyl 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-(2-oxopyrrolidin-1-yl)ethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55394146
6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 167743128
[2-(4-tert-butylphenyl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16579053
2-pyrazol-1-ylethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55973771
(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
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 16579065
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29245901
[(1S)-1-phenylethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 9063337
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409123
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29239885
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 35653000

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The IUPAC name of cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate (CID 7613597) is cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCC#N)nn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
The InChIKey is SJUWALDMCOYOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3/c1-9-7-12(22)13(14(23)24-6-5-19)20-21(9)11-4-2-3-10(8-11)15(16,17)18/h2-4,7-8H,6H2,1H3.
What are the key properties of cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate?
cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate has a molecular weight of 337.26 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 7613597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).