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

C22H24ClN4O2+ — CID 2022842

IUPAC6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one
SMILESO=C(C1=CCC(=O)N(c2ccccc2)N1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H23ClN4O2/c23-18-8-6-17(7-9-18)16-25-12-14-26(15-13-25)22(29)20-10-11-21(28)27(24-20)19-4-2-1-3-5-19/h1-10,24H,11-16H2/p+1
InChIKeyHGEKKXNEMQNVPU-UHFFFAOYSA-O
MW411.91 g/mol
LogP1.39
Rot. Bonds4

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

6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one (PubChem CID 2022842) has the molecular formula C22H24ClN4O2+ and a molecular weight of 411.91 g/mol. Its IUPAC name is 6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one
PubChem CID2022842
Molecular FormulaC22H24ClN4O2+
Molecular Weight411.91 g/mol
Exact Mass411.16
IUPAC Name6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one
SMILESO=C(C1=CCC(=O)N(c2ccccc2)N1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H23ClN4O2/c23-18-8-6-17(7-9-18)16-25-12-14-26(15-13-25)22(29)20-10-11-21(28)27(24-20)19-4-2-1-3-5-19/h1-10,24H,11-16H2/p+1
InChIKeyHGEKKXNEMQNVPU-UHFFFAOYSA-O
XLogP1.39
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-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
2-(3-methylphenyl)-6-[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-carbonyl]-1,4-dihydropyridazin-3-one
CID 2007460
6-(4-cyclopentylpiperazin-4-ium-1-carbonyl)-2-phenyl-1,4-dihydropyridazin-3-one
CID 2002922
2-(4-chlorophenyl)-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,4-dihydropyridazin-3-one
CID 2018085
6-[4-(2-benzhydryloxyethyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)-1,4-dihydropyridazin-3-one
CID 2025761
6-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one
CID 2002838
2-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydropyridazin-3-one
CID 2017874
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(3-cyclopropyl-1-phenylpyrazol-5-yl)methanone
CID 9363213
(2-fluorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744214
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide
CID 3585498

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one?
The IUPAC name of 6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one (CID 2022842) is 6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one.
What is the SMILES notation for 6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one?
The canonical SMILES for 6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one is O=C(C1=CCC(=O)N(c2ccccc2)N1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one?
The InChIKey is HGEKKXNEMQNVPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23ClN4O2/c23-18-8-6-17(7-9-18)16-25-12-14-26(15-13-25)22(29)20-10-11-21(28)27(24-20)19-4-2-1-3-5-19/h1-10,24H,11-16H2/p+1.
What are the key properties of 6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one?
6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one has a molecular weight of 411.91 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]-2-phenyl-1,4-dihydropyridazin-3-one is sourced from PubChem (CID 2022842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).