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

C28H37N3O3 — CID 46025928

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

1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol (PubChem CID 46025928) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
• PubChem CID: 46025928
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
• SMILES: C=CCCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C28H37N3O3/c1-6-7-15-24(32)19-30(18-21(2)3)20-25-22(4)29-31(23-13-9-8-10-14-23)28(25)34-27-17-12-11-16-26(27)33-5/h6,8-14,16-17,21,24,32H,1,7,15,18-20H2,2-5H3
• InChIKey: DIFZQNXGSABVKQ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.77
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-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?

The IUPAC name of 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol (CID 46025928) is 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol.

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

The canonical SMILES for 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol is C=CCCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)CC(C)C.

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

The InChIKey is DIFZQNXGSABVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-6-7-15-24(32)19-30(18-21(2)3)20-25-22(4)29-31(23-13-9-8-10-14-23)28(25)34-27-17-12-11-16-26(27)33-5/h6,8-14,16-17,21,24,32H,1,7,15,18-20H2,2-5H3.

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

1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol has a molecular weight of 463.62 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 46025928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).