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

C26H21N3O4 — CID 33125444

IUPAC[2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)Nc2ccc(-c3ccccc3)cc2)nn1-c1ccccc1
InChIInChI=1S/C26H21N3O4/c1-18-16-23(30)25(28-29(18)22-10-6-3-7-11-22)26(32)33-17-24(31)27-21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H,27,31)
InChIKeyBSPGMPDTQZFREM-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.00
Rot. Bonds6

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

[2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 33125444) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID33125444
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name[2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)Nc2ccc(-c3ccccc3)cc2)nn1-c1ccccc1
InChIInChI=1S/C26H21N3O4/c1-18-16-23(30)25(28-29(18)22-10-6-3-7-11-22)26(32)33-17-24(31)27-21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H,27,31)
InChIKeyBSPGMPDTQZFREM-UHFFFAOYSA-N
XLogP4.00
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.00
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-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125830
(4-acetamidophenyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 56809288
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 27935882
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124842
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33126295
[2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966034
N-(4-ethylphenyl)-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 9078101
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,3-diphenylpyrazole-5-carboxylate
CID 3925529
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 27971250
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966061
(3-methyl-1,2-oxazol-5-yl)methyl 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 40766867

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate (CID 33125444) is [2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCC(=O)Nc2ccc(-c3ccccc3)cc2)nn1-c1ccccc1.
What is the InChIKey of [2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is BSPGMPDTQZFREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-18-16-23(30)25(28-29(18)22-10-6-3-7-11-22)26(32)33-17-24(31)27-21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2-16H,17H2,1H3,(H,27,31).
What are the key properties of [2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate?
[2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylanilino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 33125444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).