1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine

C31H35N3O3 — CID 138740460

About 1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine

1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine (PubChem CID 138740460) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is 1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine.

Molecular Properties

• Compound Name: 1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine
• PubChem CID: 138740460
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: 1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine
• SMILES: COc1ccc(-c2cc(-c3ccc(OCCCN4CCCCC4)cc3)n(-c3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C31H35N3O3/c1-35-27-13-7-24(8-14-27)30-23-31(34(32-30)26-11-17-28(36-2)18-12-26)25-9-15-29(16-10-25)37-22-6-21-33-19-4-3-5-20-33/h7-18,23H,3-6,19-22H2,1-2H3
• InChIKey: VSMZNJZEKGWQLP-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.48
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 1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine?

The IUPAC name of 1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine (CID 138740460) is 1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine.

What is the SMILES notation for 1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine?

The canonical SMILES for 1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine is COc1ccc(-c2cc(-c3ccc(OCCCN4CCCCC4)cc3)n(-c3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine?

The InChIKey is VSMZNJZEKGWQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-35-27-13-7-24(8-14-27)30-23-31(34(32-30)26-11-17-28(36-2)18-12-26)25-9-15-29(16-10-25)37-22-6-21-33-19-4-3-5-20-33/h7-18,23H,3-6,19-22H2,1-2H3.

What are the key properties of 1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine?

1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine has a molecular weight of 497.64 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine is sourced from PubChem (CID 138740460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).