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

C28H39N3O2 — CID 42845257

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

1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol (PubChem CID 42845257) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol.

Molecular Properties

• Compound Name: 1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol
• PubChem CID: 42845257
• Molecular Formula: C28H39N3O2
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.30
• IUPAC Name: 1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol
• SMILES: CCCCC(O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(C)C
• InChI: InChI=1S/C28H39N3O2/c1-6-7-13-25(32)19-30(18-21(2)3)20-27-23(5)29-31(24-11-9-8-10-12-24)28(27)33-26-16-14-22(4)15-17-26/h8-12,14-17,21,25,32H,6-7,13,18-20H2,1-5H3
• InChIKey: OVJJXPVVSXPPHR-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol (CID 42845257) is 1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol.

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

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

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

The InChIKey is OVJJXPVVSXPPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-6-7-13-25(32)19-30(18-21(2)3)20-27-23(5)29-31(24-11-9-8-10-12-24)28(27)33-26-16-14-22(4)15-17-26/h8-12,14-17,21,25,32H,6-7,13,18-20H2,1-5H3.

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

1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol has a molecular weight of 449.64 g/mol, XLogP of 6.29, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol is sourced from PubChem (CID 42845257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).