2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one

C24H29N4O2+ — CID 2007460

IUPAC2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one
SMILESCc1ccc(C[NH+]2CCN(C(=O)C3=CCC(=O)N(c4cccc(C)c4)N3)CC2)cc1
InChIInChI=1S/C24H28N4O2/c1-18-6-8-20(9-7-18)17-26-12-14-27(15-13-26)24(30)22-10-11-23(29)28(25-22)21-5-3-4-19(2)16-21/h3-10,16,25H,11-15,17H2,1-2H3/p+1
InChIKeyLQCWRUGROOBPTD-UHFFFAOYSA-O
MW405.52 g/mol
LogP1.36
Rot. Bonds4

About 2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one

2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one (PubChem CID 2007460) has the molecular formula C24H29N4O2+ and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one
PubChem CID2007460
Molecular FormulaC24H29N4O2+
Molecular Weight405.52 g/mol
Exact Mass405.23
IUPAC Name2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one
SMILESCc1ccc(C[NH+]2CCN(C(=O)C3=CCC(=O)N(c4cccc(C)c4)N3)CC2)cc1
InChIInChI=1S/C24H28N4O2/c1-18-6-8-20(9-7-18)17-26-12-14-27(15-13-26)24(30)22-10-11-23(29)28(25-22)21-5-3-4-19(2)16-21/h3-10,16,25H,11-15,17H2,1-2H3/p+1
InChIKeyLQCWRUGROOBPTD-UHFFFAOYSA-O
XLogP1.36
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one with MolForge

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Related Compounds

6-(4-benzylpiperazin-4-ium-1-carbonyl)-2-(4-methylphenyl)-1,4-dihydropyridazin-3-one
CID 2013733
6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one
CID 2022842
6-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one
CID 2010571
N-[2-(4-chlorophenyl)ethyl]-2-(3-methylphenyl)-3-oxo-1,4-dihydropyridazine-6-carboxamide
CID 2019625
6-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one
CID 2002838
6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-(4-methylphenyl)-1,4-dihydropyridazin-3-one
CID 2035383
6-(4-cyclopentylpiperazin-4-ium-1-carbonyl)-2-phenyl-1,4-dihydropyridazin-3-one
CID 2002922
6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-(2-methylphenyl)-1,4-dihydropyridazin-3-one
CID 2008524
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-methylphenyl)-3-oxo-1,4-dihydropyridazine-6-carboxamide
CID 2024588
ethyl 4-[[2-(3-methylphenyl)-3-oxo-1,4-dihydropyridazine-6-carbonyl]amino]benzoate
CID 2016585
6-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-(2-methylphenyl)-1,4-dihydropyridazin-3-one
CID 2028193
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754056

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one?
The IUPAC name of 2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one (CID 2007460) is 2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one.
What is the SMILES notation for 2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one?
The canonical SMILES for 2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one is Cc1ccc(C[NH+]2CCN(C(=O)C3=CCC(=O)N(c4cccc(C)c4)N3)CC2)cc1.
What is the InChIKey of 2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one?
The InChIKey is LQCWRUGROOBPTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N4O2/c1-18-6-8-20(9-7-18)17-26-12-14-27(15-13-26)24(30)22-10-11-23(29)28(25-22)21-5-3-4-19(2)16-21/h3-10,16,25H,11-15,17H2,1-2H3/p+1.
What are the key properties of 2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one?
2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one has a molecular weight of 405.52 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one is sourced from PubChem (CID 2007460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).