5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one

C23H32ClN5O3 — CID 11145007

IUPAC5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIInChI=1S/C23H32ClN5O3/c1-16-21(17(2)30)22(23(31)27(3)26-16)25-9-5-6-10-28-11-13-29(14-12-28)19-15-18(24)7-8-20(19)32-4/h7-8,15,25H,5-6,9-14H2,1-4H3
InChIKeyLQABNCQTZIOQJK-UHFFFAOYSA-N
MW461.99 g/mol
LogP2.97
Rot. Bonds9

About 5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one

5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one (PubChem CID 11145007) has the molecular formula C23H32ClN5O3 and a molecular weight of 461.99 g/mol. Its IUPAC name is 5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one.

Molecular Properties

Compound Name5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one
PubChem CID11145007
Molecular FormulaC23H32ClN5O3
Molecular Weight461.99 g/mol
Exact Mass461.22
IUPAC Name5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one
SMILESCOc1ccc(Cl)cc1N1CCN(CCCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1
InChIInChI=1S/C23H32ClN5O3/c1-16-21(17(2)30)22(23(31)27(3)26-16)25-9-5-6-10-28-11-13-29(14-12-28)19-15-18(24)7-8-20(19)32-4/h7-8,15,25H,5-6,9-14H2,1-4H3
InChIKeyLQABNCQTZIOQJK-UHFFFAOYSA-N
XLogP2.97
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-acetyl-4-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]-2-methyl-6-phenylpyridazin-3-one
CID 11092254
methyl 5-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrazine-2-carboxylate
CID 19934797
2-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethylamino]pyrimidine-4-carboxamide
CID 19795852
2-[[2-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propylamino]pyrimidine-4-carbonyl]amino]ethyl carbamate
CID 67791860
5-chloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-methylbenzenesulfonamide
CID 42388721
2-chloro-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethanone
CID 134069379
4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-2-methyl-5-(2-methylpropanoyl)-6-phenylpyridazin-3-one
CID 10074286
ethyl 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butylamino]-4,6-dimethylpyrimidine-5-carboxylate
CID 10347539
5-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42273491
2,5-dichloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 42273217
8-[2-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione;dihydrochloride
CID 24833962
5-chloro-4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethylamino]-2-methylpyridazin-3-one
CID 14726215

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one?
The IUPAC name of 5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one (CID 11145007) is 5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one.
What is the SMILES notation for 5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one?
The canonical SMILES for 5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one is COc1ccc(Cl)cc1N1CCN(CCCCNc2c(C(C)=O)c(C)nn(C)c2=O)CC1.
What is the InChIKey of 5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one?
The InChIKey is LQABNCQTZIOQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O3/c1-16-21(17(2)30)22(23(31)27(3)26-16)25-9-5-6-10-28-11-13-29(14-12-28)19-15-18(24)7-8-20(19)32-4/h7-8,15,25H,5-6,9-14H2,1-4H3.
What are the key properties of 5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one?
5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one has a molecular weight of 461.99 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-[4-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]butylamino]-2,6-dimethylpyridazin-3-one is sourced from PubChem (CID 11145007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).