4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one

C24H23Cl2N3O2 — CID 12688604

IUPAC4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCN2CCCC2)c1=O
InChIInChI=1S/C24H23Cl2N3O2/c1-16(30)21-22(17-4-8-19(25)9-5-17)23(18-6-10-20(26)11-7-18)27-29(24(21)31)15-14-28-12-2-3-13-28/h4-11H,2-3,12-15H2,1H3
InChIKeyFKPLVZBBJCIEPH-UHFFFAOYSA-N
MW456.37 g/mol
LogP5.18
Rot. Bonds6

About 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one

4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one (PubChem CID 12688604) has the molecular formula C24H23Cl2N3O2 and a molecular weight of 456.37 g/mol. Its IUPAC name is 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one
PubChem CID12688604
Molecular FormulaC24H23Cl2N3O2
Molecular Weight456.37 g/mol
Exact Mass455.12
IUPAC Name4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCN2CCCC2)c1=O
InChIInChI=1S/C24H23Cl2N3O2/c1-16(30)21-22(17-4-8-19(25)9-5-17)23(18-6-10-20(26)11-7-18)27-29(24(21)31)15-14-28-12-2-3-13-28/h4-11H,2-3,12-15H2,1H3
InChIKeyFKPLVZBBJCIEPH-UHFFFAOYSA-N
XLogP5.18
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.37
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl-trimethylazanium iodide
CID 12688607
2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl 2-aminoacetate;hydrochloride
CID 12695034
ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate
CID 54510230
1-[3-(4-chlorophenyl)-1-(2-hydroxy-3-piperidin-1-ylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 150090717
4-(4-chlorophenyl)-5-phenyl-2-(3-pyrrolidin-1-ylpropyl)triazole
CID 24985235
1-[3-[4-(4-chlorophenyl)-5-phenyltriazol-2-yl]propyl]piperidine
CID 24985582
2-ethyl-3-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5,6-diphenylpyridazine-4-carboxamide
CID 108790708
5-acetyl-4-(3-chloroanilino)-6-phenyl-2-propylpyridazin-3-one
CID 69154598
methyl 3-oxo-2-(2-oxopropyl)-5,6-diphenylpyridazine-4-carboxylate
CID 7731852
4-acetyl-3-(4-chlorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
CID 154491155
2-(4-chlorophenyl)-7-methyl-6-(2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 164614662
2-(4-chlorobutyl)-4-(4-chlorophenyl)phthalazin-1-one
CID 142711589

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one?
The IUPAC name of 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one (CID 12688604) is 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one.
What is the SMILES notation for 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one?
The canonical SMILES for 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one is CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCN2CCCC2)c1=O.
What is the InChIKey of 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one?
The InChIKey is FKPLVZBBJCIEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O2/c1-16(30)21-22(17-4-8-19(25)9-5-17)23(18-6-10-20(26)11-7-18)27-29(24(21)31)15-14-28-12-2-3-13-28/h4-11H,2-3,12-15H2,1H3.
What are the key properties of 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one?
4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one has a molecular weight of 456.37 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one is sourced from PubChem (CID 12688604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).