[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C21H17Cl2N3O4 — CID 27805528

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2N3O4/c1-13-10-18(27)20(25-26(13)17-8-6-16(23)7-9-17)21(29)30-12-19(28)24-11-14-2-4-15(22)5-3-14/h2-10H,11-12H2,1H3,(H,24,28)
InChIKeyKGNBIOROCONFLH-UHFFFAOYSA-N
MW446.29 g/mol
LogP3.32
Rot. Bonds6

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 27805528) has the molecular formula C21H17Cl2N3O4 and a molecular weight of 446.29 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID27805528
Molecular FormulaC21H17Cl2N3O4
Molecular Weight446.29 g/mol
Exact Mass445.06
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2N3O4/c1-13-10-18(27)20(25-26(13)17-8-6-16(23)7-9-17)21(29)30-12-19(28)24-11-14-2-4-15(22)5-3-14/h2-10H,11-12H2,1H3,(H,24,28)
InChIKeyKGNBIOROCONFLH-UHFFFAOYSA-N
XLogP3.32
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 40709176
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46625908
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 8537721
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 55409123
[2-(3,4-diethoxyanilino)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966034
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124842
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27966061
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33125830
(2-anilino-2-oxoethyl) 6-methyl-4-oxo-1-phenylpyridazine-3-carboxylate
CID 33124998
2-(3-methylphenoxy)ethyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 46670271
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27805798
1-(4-chlorophenyl)-N-(4-ethylphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 9077968

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 27805528) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is KGNBIOROCONFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O4/c1-13-10-18(27)20(25-26(13)17-8-6-16(23)7-9-17)21(29)30-12-19(28)24-11-14-2-4-15(22)5-3-14/h2-10H,11-12H2,1H3,(H,24,28).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 446.29 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 27805528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).