2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one

C18H21Cl2N4O2+ — CID 2406412

IUPAC2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one
SMILESC[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C18H20Cl2N4O2/c1-13(24-18(26)16(20)15(19)11-21-24)17(25)23-9-7-22(8-10-23)12-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3/p+1/t13-/m0/s1
InChIKeyAPZXMQJFIGKCDR-ZDUSSCGKSA-O
MW396.30 g/mol
LogP1.04
Rot. Bonds4

About 2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one

2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one (PubChem CID 2406412) has the molecular formula C18H21Cl2N4O2+ and a molecular weight of 396.30 g/mol. Its IUPAC name is 2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one
PubChem CID2406412
Molecular FormulaC18H21Cl2N4O2+
Molecular Weight396.30 g/mol
Exact Mass395.10
IUPAC Name2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one
SMILESC[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C18H20Cl2N4O2/c1-13(24-18(26)16(20)15(19)11-21-24)17(25)23-9-7-22(8-10-23)12-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3/p+1/t13-/m0/s1
InChIKeyAPZXMQJFIGKCDR-ZDUSSCGKSA-O
XLogP1.04
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one with MolForge

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Related Compounds

[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-[(2,4-dichlorophenyl)methyl]azanium
CID 8004350
(3aS,7aS)-2-[(2R)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11936699
1-(4-benzylpiperazin-4-ium-1-yl)-2-methylpentan-1-one
CID 4745475
2-[(2S)-1-[4-[(2-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7470831
(4R)-4-(4-benzylpiperazin-4-ium-1-carbonyl)-1-[(2R)-1-methoxypropan-2-yl]pyrrolidin-2-one
CID 9364973
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-quinoxalin-2-yloxypropan-1-one
CID 7986952
(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041784
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-(2-fluorophenoxy)propan-1-one
CID 2184927
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-[(Z)-(4-chlorophenyl)methylideneamino]oxypropan-1-one
CID 7701118
4-benzyl-N-(3,4-dichlorophenyl)piperazin-4-ium-1-carboxamide
CID 7359826
(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-2-phthalazin-1-yloxypropan-1-one
CID 8003159

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one (CID 2406412) is 2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one is C[C@@H](C(=O)N1CC[NH+](Cc2ccccc2)CC1)n1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one?
The InChIKey is APZXMQJFIGKCDR-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H20Cl2N4O2/c1-13(24-18(26)16(20)15(19)11-21-24)17(25)23-9-7-22(8-10-23)12-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3/p+1/t13-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one?
2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one has a molecular weight of 396.30 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 2406412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).