2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one

C25H29ClN4O — CID 70275794

IUPAC2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one
SMILESCc1cc(-c2ccccc2)nn(CCCCN2CCN(c3cccc(Cl)c3)CC2)c1=O
InChIInChI=1S/C25H29ClN4O/c1-20-18-24(21-8-3-2-4-9-21)27-30(25(20)31)13-6-5-12-28-14-16-29(17-15-28)23-11-7-10-22(26)19-23/h2-4,7-11,18-19H,5-6,12-17H2,1H3
InChIKeyJQSILUAQMKKYOR-UHFFFAOYSA-N
MW436.99 g/mol
LogP4.47
Rot. Bonds7

About 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one

2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one (PubChem CID 70275794) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one
PubChem CID70275794
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one
SMILESCc1cc(-c2ccccc2)nn(CCCCN2CCN(c3cccc(Cl)c3)CC2)c1=O
InChIInChI=1S/C25H29ClN4O/c1-20-18-24(21-8-3-2-4-9-21)27-30(25(20)31)13-6-5-12-28-14-16-29(17-15-28)23-11-7-10-22(26)19-23/h2-4,7-11,18-19H,5-6,12-17H2,1H3
InChIKeyJQSILUAQMKKYOR-UHFFFAOYSA-N
XLogP4.47
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-methylphthalazin-1-one
CID 110183574
5-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-methyl-7-phenyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 11754159
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-6-phenylpyridazin-3-one
CID 16884417
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 55842150
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-ethyl-4-(4-phenylbutyl)-1,2,4-triazol-3-one
CID 13369924
1-(3-chlorophenyl)-4-[2-(4-phenyltriazol-1-yl)ethyl]piperazine;hydrochloride
CID 142709680
6-(3-chlorophenyl)-2-(3-morpholin-4-ylpropyl)-4-phenylpyridazin-3-one
CID 3038268
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one;methanol
CID 19795514
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one chloride
CID 45114117
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-phenylpyridin-2-amine
CID 11633155
7-[4-(3-chlorophenyl)piperazin-1-yl]-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine
CID 4144309

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one?
The IUPAC name of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one (CID 70275794) is 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one is Cc1cc(-c2ccccc2)nn(CCCCN2CCN(c3cccc(Cl)c3)CC2)c1=O.
What is the InChIKey of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one?
The InChIKey is JQSILUAQMKKYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-20-18-24(21-8-3-2-4-9-21)27-30(25(20)31)13-6-5-12-28-14-16-29(17-15-28)23-11-7-10-22(26)19-23/h2-4,7-11,18-19H,5-6,12-17H2,1H3.
What are the key properties of 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one?
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one has a molecular weight of 436.99 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-methyl-6-phenylpyridazin-3-one is sourced from PubChem (CID 70275794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).