[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

C21H20N2O4 — CID 2485356

IUPAC[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)C2=CCC(=O)NN2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20N2O4/c1-13-3-7-15(8-4-13)19(25)20(16-9-5-14(2)6-10-16)27-21(26)17-11-12-18(24)23-22-17/h3-11,20,22H,12H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyVHAKMLYNKHNMSG-FQEVSTJZSA-N
MW364.40 g/mol
LogP2.68
Rot. Bonds5

About [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (PubChem CID 2485356) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.

Molecular Properties

Compound Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
PubChem CID2485356
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
SMILESCc1ccc(C(=O)[C@@H](OC(=O)C2=CCC(=O)NN2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20N2O4/c1-13-3-7-15(8-4-13)19(25)20(16-9-5-14(2)6-10-16)27-21(26)17-11-12-18(24)23-22-17/h3-11,20,22H,12H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyVHAKMLYNKHNMSG-FQEVSTJZSA-N
XLogP2.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate with MolForge

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Related Compounds

[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7859860
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793941
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663147
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648365
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2,6-difluorobenzoate
CID 7725581
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 7873233
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833877
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2413613
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2,2-diphenylacetate
CID 2926355
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 2409688
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The IUPAC name of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate (CID 2485356) is [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate.
What is the SMILES notation for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The canonical SMILES for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is Cc1ccc(C(=O)[C@@H](OC(=O)C2=CCC(=O)NN2)c2ccc(C)cc2)cc1.
What is the InChIKey of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
The InChIKey is VHAKMLYNKHNMSG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13-3-7-15(8-4-13)19(25)20(16-9-5-14(2)6-10-16)27-21(26)17-11-12-18(24)23-22-17/h3-11,20,22H,12H2,1-2H3,(H,23,24)/t20-/m0/s1.
What are the key properties of [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate?
[(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2-bis(4-methylphenyl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate is sourced from PubChem (CID 2485356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).