[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

C23H23BrN4O5 — CID 16543603

IUPAC[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H23BrN4O5/c1-2-3-6-13-28-22(31)18-8-5-4-7-17(18)20(27-28)23(32)33-14-19(29)25-26-21(30)15-9-11-16(24)12-10-15/h4-5,7-12H,2-3,6,13-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyLGCOVAFNZCVWAH-UHFFFAOYSA-N
MW515.36 g/mol
LogP2.97
Rot. Bonds8

About [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 16543603) has the molecular formula C23H23BrN4O5 and a molecular weight of 515.36 g/mol. Its IUPAC name is [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID16543603
Molecular FormulaC23H23BrN4O5
Molecular Weight515.36 g/mol
Exact Mass514.09
IUPAC Name[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H23BrN4O5/c1-2-3-6-13-28-22(31)18-8-5-4-7-17(18)20(27-28)23(32)33-14-19(29)25-26-21(30)15-9-11-16(24)12-10-15/h4-5,7-12H,2-3,6,13-14H2,1H3,(H,25,29)(H,26,30)
InChIKeyLGCOVAFNZCVWAH-UHFFFAOYSA-N
XLogP2.97
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55378702
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
[2-(2-methoxyethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167911
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636588
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[2-(cyclooctylamino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325185
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (CID 16543603) is [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OCC(=O)NNC(=O)c2ccc(Br)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is LGCOVAFNZCVWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O5/c1-2-3-6-13-28-22(31)18-8-5-4-7-17(18)20(27-28)23(32)33-14-19(29)25-26-21(30)15-9-11-16(24)12-10-15/h4-5,7-12H,2-3,6,13-14H2,1H3,(H,25,29)(H,26,30).
What are the key properties of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 515.36 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 16543603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).