4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one

C19H26BrN5O2 — CID 133303042

IUPAC4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc(N2CCN(CCCNc3cnn(C)c(=O)c3Br)CC2)cc1
InChIInChI=1S/C19H26BrN5O2/c1-23-19(26)18(20)17(14-22-23)21-8-3-9-24-10-12-25(13-11-24)15-4-6-16(27-2)7-5-15/h4-7,14,21H,3,8-13H2,1-2H3
InChIKeyYMOGBNLIOFHHFN-UHFFFAOYSA-N
MW436.35 g/mol
LogP2.18
Rot. Bonds7

About 4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one

4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one (PubChem CID 133303042) has the molecular formula C19H26BrN5O2 and a molecular weight of 436.35 g/mol. Its IUPAC name is 4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one
PubChem CID133303042
Molecular FormulaC19H26BrN5O2
Molecular Weight436.35 g/mol
Exact Mass435.13
IUPAC Name4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one
SMILESCOc1ccc(N2CCN(CCCNc3cnn(C)c(=O)c3Br)CC2)cc1
InChIInChI=1S/C19H26BrN5O2/c1-23-19(26)18(20)17(14-22-23)21-8-3-9-24-10-12-25(13-11-24)15-4-6-16(27-2)7-5-15/h4-7,14,21H,3,8-13H2,1-2H3
InChIKeyYMOGBNLIOFHHFN-UHFFFAOYSA-N
XLogP2.18
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-[3-(4-methoxyphenoxy)propylamino]-2-methylpyridazin-3-one
CID 133303798
4-bromo-5-[3-(2,5-dimethoxyphenyl)propylamino]-2-methylpyridazin-3-one
CID 133403053
4-bromo-5-[3-(4-methoxyphenyl)butylamino]-2-methylpyridazin-3-one
CID 133353632
5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
CID 115624040
4-[3-[4-(4-fluorophenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one
CID 19817590
N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380
N-ethyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 62425678
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 42389281
4-tert-butyl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42389259
N'-(2,4-dimethoxyphenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390322
4-bromo-5-(2-ethoxyethylamino)-2-methylpyridazin-3-one
CID 115624079
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one (CID 133303042) is 4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one is COc1ccc(N2CCN(CCCNc3cnn(C)c(=O)c3Br)CC2)cc1.
What is the InChIKey of 4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one?
The InChIKey is YMOGBNLIOFHHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN5O2/c1-23-19(26)18(20)17(14-22-23)21-8-3-9-24-10-12-25(13-11-24)15-4-6-16(27-2)7-5-15/h4-7,14,21H,3,8-13H2,1-2H3.
What are the key properties of 4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one?
4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one has a molecular weight of 436.35 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2-methylpyridazin-3-one is sourced from PubChem (CID 133303042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).