2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one

C22H21Cl2N3O — CID 3662076

IUPAC2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one
SMILESO=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2N3O/c23-18-10-9-17(19(24)13-18)15-27-21(28)14-20(26-11-5-2-6-12-26)22(25-27)16-7-3-1-4-8-16/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2
InChIKeyBKRHVTUEHCGVJS-UHFFFAOYSA-N
MW414.34 g/mol
LogP5.26
Rot. Bonds4

About 2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one

2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one (PubChem CID 3662076) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one
PubChem CID3662076
Molecular FormulaC22H21Cl2N3O
Molecular Weight414.34 g/mol
Exact Mass413.11
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one
SMILESO=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2N3O/c23-18-10-9-17(19(24)13-18)15-27-21(28)14-20(26-11-5-2-6-12-26)22(25-27)16-7-3-1-4-8-16/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2
InChIKeyBKRHVTUEHCGVJS-UHFFFAOYSA-N
XLogP5.26
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(4-chlorobenzyl)-6-phenyl-3(2H)-pyridazinone
CID 1472475
2-(2-chloro-4-fluorobenzyl)-6-phenylpyridazin-3(2H)-one
CID 16014547
2-benzyl-6-phenyl-5-piperidino-3(2H)-pyridazinone
CID 1472478
2-(2,6-dichlorobenzyl)-5,6-dihydrobenzo[h]cinnolin-3(2H)-one
CID 3782055
2-(4-chlorobenzyl)-5,6-dihydrobenzo[h]cinnolin-3(2H)-one
CID 3809138
2-(2,6-dichlorobenzyl)-6-phenyl-5-piperidino-3(2H)-pyridazinone
CID 3815334
2-(2,4-dichlorobenzyl)-5,6-dihydrobenzo[h]cinnolin-3(2H)-one
CID 3834807
2-(2-chloro-6-fluorobenzyl)-6-phenylpyridazin-3(2H)-one
CID 7659696
2-[(4-Chlorophenyl)methyl]-6-phenyl-5-(1-piperidinyl)-3-pyridazinone
CID 1472480
2-[(3-Chlorophenyl)methyl]-6-phenyl-5-(1-piperidinyl)-3-pyridazinone
CID 1472482
2-(2-chlorobenzyl)-6-phenyl-5-piperidino-3(2H)-pyridazinone
CID 1472483
2-(2-chlorobenzyl)-5,6-dihydrobenzo[h]cinnolin-3(2H)-one
CID 3806635

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one (CID 3662076) is 2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one is O=c1cc(N2CCCCC2)c(-c2ccccc2)nn1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one?
The InChIKey is BKRHVTUEHCGVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c23-18-10-9-17(19(24)13-18)15-27-21(28)14-20(26-11-5-2-6-12-26)22(25-27)16-7-3-1-4-8-16/h1,3-4,7-10,13-14H,2,5-6,11-12,15H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one?
2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one has a molecular weight of 414.34 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-6-phenyl-5-piperidin-1-ylpyridazin-3-one is sourced from PubChem (CID 3662076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).