2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one

C21H28N4O3 — CID 46601357

IUPAC2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESCc1ccc(C)c(N2N=C(C(=O)N3CCN(C(=O)C(C)C)CC3)CCC2=O)c1
InChIInChI=1S/C21H28N4O3/c1-14(2)20(27)23-9-11-24(12-10-23)21(28)17-7-8-19(26)25(22-17)18-13-15(3)5-6-16(18)4/h5-6,13-14H,7-12H2,1-4H3
InChIKeyMLOIXBHDIDOIDX-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.11
Rot. Bonds3

About 2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one

2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (PubChem CID 46601357) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
PubChem CID46601357
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
SMILESCc1ccc(C)c(N2N=C(C(=O)N3CCN(C(=O)C(C)C)CC3)CCC2=O)c1
InChIInChI=1S/C21H28N4O3/c1-14(2)20(27)23-9-11-24(12-10-23)21(28)17-7-8-19(26)25(22-17)18-13-15(3)5-6-16(18)4/h5-6,13-14H,7-12H2,1-4H3
InChIKeyMLOIXBHDIDOIDX-UHFFFAOYSA-N
XLogP2.11
TPSA73.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carbonyl]piperidine-4-carboxamide
CID 51159238
2-(2,5-dimethylphenyl)-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 4883772
2-(2,5-dimethylphenyl)-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 78768674
2-(2,5-dimethylphenyl)-6-[(3S)-3-methylpiperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 33234783
6-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]-2-(2,5-dimethylphenyl)-4,5-dihydropyridazin-3-one
CID 55877622
2-(2,5-dimethylphenyl)-6-[4-(3-nitrophenyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55742980
2-(2-methylphenyl)-6-(4-methylpiperazine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 947747
1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 51072519
1-(2,5-dimethylphenyl)-N-(1-hydroxypropan-2-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 78856979
[(2R)-1-amino-1-oxopropan-2-yl] 1-(2,5-dimethylphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 41052013
6-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-(2,5-dimethylphenyl)-4,5-dihydropyridazin-3-one
CID 112836731
N-[(1S)-1-cyclopropylethyl]-1-(2,5-dimethylphenyl)-N-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 97005499

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The IUPAC name of 2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one (CID 46601357) is 2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The canonical SMILES for 2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is Cc1ccc(C)c(N2N=C(C(=O)N3CCN(C(=O)C(C)C)CC3)CCC2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
The InChIKey is MLOIXBHDIDOIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-14(2)20(27)23-9-11-24(12-10-23)21(28)17-7-8-19(26)25(22-17)18-13-15(3)5-6-16(18)4/h5-6,13-14H,7-12H2,1-4H3.
What are the key properties of 2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one?
2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one has a molecular weight of 384.48 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-6-[4-(2-methylpropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 46601357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).