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

C27H37N3O3 — CID 46026180

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

1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol (PubChem CID 46026180) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol.

Molecular Properties

• Compound Name: 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol
• PubChem CID: 46026180
• Molecular Formula: C27H37N3O3
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.28
• IUPAC Name: 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol
• SMILES: CCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C27H37N3O3/c1-6-12-22(31)18-30(17-20(2)3)19-23-26(21-13-8-7-9-14-21)28-29(4)27(23)33-25-16-11-10-15-24(25)32-5/h7-11,13-16,20,22,31H,6,12,17-19H2,1-5H3
• InChIKey: UIMSMSAPPFZVCZ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol (CID 46026180) is 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol.

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

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

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

The InChIKey is UIMSMSAPPFZVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-6-12-22(31)18-30(17-20(2)3)19-23-26(21-13-8-7-9-14-21)28-29(4)27(23)33-25-16-11-10-15-24(25)32-5/h7-11,13-16,20,22,31H,6,12,17-19H2,1-5H3.

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

1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol has a molecular weight of 451.61 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol is sourced from PubChem (CID 46026180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).