1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol

C26H32ClN3O3 — CID 46026075

About 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol

1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol (PubChem CID 46026075) has the molecular formula C26H32ClN3O3 and a molecular weight of 470.01 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol
• PubChem CID: 46026075
• Molecular Formula: C26H32ClN3O3
• Molecular Weight: 470.01 g/mol
• Exact Mass: 469.21
• IUPAC Name: 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol
• SMILES: C=CCCC(O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1
• InChI: InChI=1S/C26H32ClN3O3/c1-4-5-11-22(31)18-30(16-17-32-3)19-24-25(20-9-7-6-8-10-20)28-29(2)26(24)33-23-14-12-21(27)13-15-23/h4,6-10,12-15,22,31H,1,5,11,16-19H2,2-3H3
• InChIKey: NIBZJJPLTQXYHH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.01
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol?

The IUPAC name of 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol (CID 46026075) is 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol.

What is the SMILES notation for 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol?

The canonical SMILES for 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol is C=CCCC(O)CN(CCOC)Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(Cl)cc1.

What is the InChIKey of 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol?

The InChIKey is NIBZJJPLTQXYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3/c1-4-5-11-22(31)18-30(16-17-32-3)19-24-25(20-9-7-6-8-10-20)28-29(2)26(24)33-23-14-12-21(27)13-15-23/h4,6-10,12-15,22,31H,1,5,11,16-19H2,2-3H3.

What are the key properties of 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol?

1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol has a molecular weight of 470.01 g/mol, XLogP of 5.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 46026075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).