5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride

C28H42Cl3N5O — CID 24844353

About 5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride

5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride (PubChem CID 24844353) has the molecular formula C28H42Cl3N5O and a molecular weight of 571.04 g/mol. Its IUPAC name is 5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride.

Molecular Properties

• Compound Name: 5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride
• PubChem CID: 24844353
• Molecular Formula: C28H42Cl3N5O
• Molecular Weight: 571.04 g/mol
• Exact Mass: 569.25
• IUPAC Name: 5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride
• SMILES: CCCCCCc1cc(=O)n(CCCN2CCN(c3cc(C)ccn3)CC2)n1-c1ccccc1.Cl.Cl.Cl
• InChI: InChI=1S/C28H39N5O.3ClH/c1-3-4-5-7-13-26-23-28(34)32(33(26)25-11-8-6-9-12-25)17-10-16-30-18-20-31(21-19-30)27-22-24(2)14-15-29-27;;;/h6,8-9,11-12,14-15,22-23H,3-5,7,10,13,16-21H2,1-2H3;3*1H
• InChIKey: APZSBWMPYYEQEM-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 46.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.04
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride?

The IUPAC name of 5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride (CID 24844353) is 5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride.

What is the SMILES notation for 5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride?

The canonical SMILES for 5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride is CCCCCCc1cc(=O)n(CCCN2CCN(c3cc(C)ccn3)CC2)n1-c1ccccc1.Cl.Cl.Cl.

What is the InChIKey of 5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride?

The InChIKey is APZSBWMPYYEQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O.3ClH/c1-3-4-5-7-13-26-23-28(34)32(33(26)25-11-8-6-9-12-25)17-10-16-30-18-20-31(21-19-30)27-22-24(2)14-15-29-27;;;/h6,8-9,11-12,14-15,22-23H,3-5,7,10,13,16-21H2,1-2H3;3*1H.

What are the key properties of 5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride?

5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride has a molecular weight of 571.04 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hexyl-2-[3-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]propyl]-1-phenylpyrazol-3-one;trihydrochloride is sourced from PubChem (CID 24844353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).