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

C26H35N3O3 — CID 46026234

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

1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol (PubChem CID 46026234) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol
• PubChem CID: 46026234
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol
• SMILES: CCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C
• InChI: InChI=1S/C26H35N3O3/c1-6-21(30)17-29(16-19(2)3)18-24-25(20-10-8-7-9-11-20)27-28(4)26(24)32-23-14-12-22(31-5)13-15-23/h7-15,19,21,30H,6,16-18H2,1-5H3
• InChIKey: MWAIDVJGAHOOSZ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol?

The IUPAC name of 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol (CID 46026234) is 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol.

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

The canonical SMILES for 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol is CCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C.

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

The InChIKey is MWAIDVJGAHOOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-6-21(30)17-29(16-19(2)3)18-24-25(20-10-8-7-9-11-20)27-28(4)26(24)32-23-14-12-22(31-5)13-15-23/h7-15,19,21,30H,6,16-18H2,1-5H3.

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

1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol has a molecular weight of 437.58 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol is sourced from PubChem (CID 46026234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).