2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride

C22H20Cl3N3O4 — CID 12695034

IUPAC2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)CN)c1=O.Cl
InChIInChI=1S/C22H19Cl2N3O4.ClH/c1-13(28)19-20(14-2-6-16(23)7-3-14)21(15-4-8-17(24)9-5-15)26-27(22(19)30)10-11-31-18(29)12-25;/h2-9H,10-12,25H2,1H3;1H
InChIKeyNNWBJOCZMDUUKF-UHFFFAOYSA-N
MW496.78 g/mol
LogP4.01
Rot. Bonds7

About 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride

2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride (PubChem CID 12695034) has the molecular formula C22H20Cl3N3O4 and a molecular weight of 496.78 g/mol. Its IUPAC name is 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride.

Molecular Properties

Compound Name2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride
PubChem CID12695034
Molecular FormulaC22H20Cl3N3O4
Molecular Weight496.78 g/mol
Exact Mass495.05
IUPAC Name2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)CN)c1=O.Cl
InChIInChI=1S/C22H19Cl2N3O4.ClH/c1-13(28)19-20(14-2-6-16(23)7-3-14)21(15-4-8-17(24)9-5-15)26-27(22(19)30)10-11-31-18(29)12-25;/h2-9H,10-12,25H2,1H3;1H
InChIKeyNNWBJOCZMDUUKF-UHFFFAOYSA-N
XLogP4.01
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.78
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide
CID 12688607
4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 12688604
ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate
CID 54510230
ethyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731874
2-ethyl-N-(3-methoxypropyl)-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790743
methyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731852
ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate
CID 10595654
2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one
CID 142711589
1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone
CID 54443701
ethyl 2-[(2-methyl-3-oxo-5,6-diphenylpyridazine-4-carbonyl)amino]acetate
CID 108803402
4-(4-chlorophenyl)-1-(2-phenylethyl)-3-(4-sulfamoylphenyl)pyrazole-5-carboxylate
CID 18914556
4-[4-(4-chlorophenyl)-5-methyl-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355267

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride?
The IUPAC name of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride (CID 12695034) is 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride.
What is the SMILES notation for 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride?
The canonical SMILES for 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride is CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC(=O)CN)c1=O.Cl.
What is the InChIKey of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride?
The InChIKey is NNWBJOCZMDUUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O4.ClH/c1-13(28)19-20(14-2-6-16(23)7-3-14)21(15-4-8-17(24)9-5-15)26-27(22(19)30)10-11-31-18(29)12-25;/h2-9H,10-12,25H2,1H3;1H.
What are the key properties of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride?
2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride has a molecular weight of 496.78 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride is sourced from PubChem (CID 12695034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).