2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one

C26H30N4O2 — CID 53081750

IUPAC2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one
SMILESCCC(C(=O)N1CCN(c2ccc(=O)n(-c3ccc(C)c(C)c3)n2)CC1)c1ccccc1
InChIInChI=1S/C26H30N4O2/c1-4-23(21-8-6-5-7-9-21)26(32)29-16-14-28(15-17-29)24-12-13-25(31)30(27-24)22-11-10-19(2)20(3)18-22/h5-13,18,23H,4,14-17H2,1-3H3
InChIKeyPGLCKINWQGINFE-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.69
Rot. Bonds5

About 2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one

2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one (PubChem CID 53081750) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one
PubChem CID53081750
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one
SMILESCCC(C(=O)N1CCN(c2ccc(=O)n(-c3ccc(C)c(C)c3)n2)CC1)c1ccccc1
InChIInChI=1S/C26H30N4O2/c1-4-23(21-8-6-5-7-9-21)26(32)29-16-14-28(15-17-29)24-12-13-25(31)30(27-24)22-11-10-19(2)20(3)18-22/h5-13,18,23H,4,14-17H2,1-3H3
InChIKeyPGLCKINWQGINFE-UHFFFAOYSA-N
XLogP3.69
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081736
6-[4-(3,4-diethoxybenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081763
6-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 53081733
2-(3,4-dimethylphenyl)-6-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081364
4-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 50789234
2-(3,4-dimethylphenyl)-6-[4-(1H-indole-2-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53007260
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
2-(3,4-dimethylphenyl)-6-[4-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 53081370
1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 122343368
2-phenyl-1-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazin-1-yl]butan-1-one
CID 121145863
6-(4-propanoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53081997
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one (CID 53081750) is 2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one is CCC(C(=O)N1CCN(c2ccc(=O)n(-c3ccc(C)c(C)c3)n2)CC1)c1ccccc1.
What is the InChIKey of 2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is PGLCKINWQGINFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-4-23(21-8-6-5-7-9-21)26(32)29-16-14-28(15-17-29)24-12-13-25(31)30(27-24)22-11-10-19(2)20(3)18-22/h5-13,18,23H,4,14-17H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one?
2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 430.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-6-[4-(2-phenylbutanoyl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 53081750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).