[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate

C21H26N2O4 — CID 96996333

IUPAC[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate
SMILESCCc1n[nH]c(=O)c(C(=O)O[C@H](C)C(=O)c2cc(C)c(C)cc2C)c1CC
InChIInChI=1S/C21H26N2O4/c1-7-15-17(8-2)22-23-20(25)18(15)21(26)27-14(6)19(24)16-10-12(4)11(3)9-13(16)5/h9-10,14H,7-8H2,1-6H3,(H,23,25)/t14-/m1/s1
InChIKeyIDZJQEQTEHBQGR-CQSZACIVSA-N
MW370.45 g/mol
LogP3.25
Rot. Bonds6

About [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate

[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate (PubChem CID 96996333) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate
PubChem CID96996333
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate
SMILESCCc1n[nH]c(=O)c(C(=O)O[C@H](C)C(=O)c2cc(C)c(C)cc2C)c1CC
InChIInChI=1S/C21H26N2O4/c1-7-15-17(8-2)22-23-20(25)18(15)21(26)27-14(6)19(24)16-10-12(4)11(3)9-13(16)5/h9-10,14H,7-8H2,1-6H3,(H,23,25)/t14-/m1/s1
InChIKeyIDZJQEQTEHBQGR-CQSZACIVSA-N
XLogP3.25
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate with MolForge

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Related Compounds

[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 24685987
1-(3,4-Dimethylphenyl)-1-oxopropan-2-yl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate
CID 24685988
ethyl 3-methyl-4-[1-(3-methyl-6-oxo-1H-pyridazin-5-yl)ethyl]benzoate
CID 138487519
ethyl 3-methyl-4-[1-(3-methyl-6-oxo-1H-pyridazin-5-yl)ethenyl]benzoate
CID 138487622
ethyl 4-[hydroxy-(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]-3-methylbenzoate
CID 138487624
ethyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoate
CID 138487770
ethyl 3-methyl-4-(3-methyl-6-oxo-1H-pyridazine-5-carbonyl)benzoate
CID 138487925
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 4042296
[2-(2,5-diethylphenyl)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211229
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211288
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7211292
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251285

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate (CID 96996333) is [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate is CCc1n[nH]c(=O)c(C(=O)O[C@H](C)C(=O)c2cc(C)c(C)cc2C)c1CC.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate?
The InChIKey is IDZJQEQTEHBQGR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-7-15-17(8-2)22-23-20(25)18(15)21(26)27-14(6)19(24)16-10-12(4)11(3)9-13(16)5/h9-10,14H,7-8H2,1-6H3,(H,23,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate?
[(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 3,4-diethyl-6-oxo-1H-pyridazine-5-carboxylate is sourced from PubChem (CID 96996333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).