4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one

C21H20N4O3 — CID 4826323

IUPAC4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C21H20N4O3/c1-14(26)15-6-8-16(9-7-15)24-10-12-25(13-11-24)21(28)19-17-4-2-3-5-18(17)20(27)23-22-19/h2-9H,10-13H2,1H3,(H,23,27)
InChIKeyQCFHMAYTNBQWMO-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.09
Rot. Bonds3

About 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one

4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one (PubChem CID 4826323) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
PubChem CID4826323
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)cc1
InChIInChI=1S/C21H20N4O3/c1-14(26)15-6-8-16(9-7-15)24-10-12-25(13-11-24)21(28)19-17-4-2-3-5-18(17)20(27)23-22-19/h2-9H,10-13H2,1H3,(H,23,27)
InChIKeyQCFHMAYTNBQWMO-UHFFFAOYSA-N
XLogP2.09
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 167744195
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2118213
1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 6733703
4-(4-oxopiperidine-1-carbonyl)-2H-phthalazin-1-one
CID 71564575
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2557287
1-[4-[4-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 46921350
1-[4-[4-(4-bromo-5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 56567212
1H-indazol-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 7595065
4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 18138912
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 17435748
1-[4-[4-(5-phenyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 17408119
1H-indazol-3-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228509

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one (CID 4826323) is 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one is CC(=O)c1ccc(N2CCN(C(=O)c3n[nH]c(=O)c4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
The InChIKey is QCFHMAYTNBQWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-14(26)15-6-8-16(9-7-15)24-10-12-25(13-11-24)21(28)19-17-4-2-3-5-18(17)20(27)23-22-19/h2-9H,10-13H2,1H3,(H,23,27).
What are the key properties of 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one?
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one has a molecular weight of 376.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2H-phthalazin-1-one is sourced from PubChem (CID 4826323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).