1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one

C₂₁H₂₂N₄O — CID 3155244

About 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one

1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one (PubChem CID 3155244) has the molecular formula C₂₁H₂₂N₄O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one
• PubChem CID: 3155244
• Molecular Formula: C₂₁H₂₂N₄O
• Molecular Weight: 346.43 g/mol
• Exact Mass: 346.18
• IUPAC Name: 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one
• SMILES: CCC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
• InChI: InChI=1S/C21H22N4O/c1-2-19(26)24-12-14-25(15-13-24)21-18-11-7-6-10-17(18)20(22-23-21)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3
• InChIKey: MRBWZUCMPIXBMZ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.43
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one?

The IUPAC name of 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one (CID 3155244) is 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one?

The canonical SMILES for 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1.

What is the InChIKey of 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one?

The InChIKey is MRBWZUCMPIXBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-2-19(26)24-12-14-25(15-13-24)21-18-11-7-6-10-17(18)20(22-23-21)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3.

What are the key properties of 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one?

1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one has a molecular weight of 346.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3155244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3155244 — identifiers, structure, computed properties (public domain)

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