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

C29H41N3O4 — CID 93227391

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

(2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol (PubChem CID 93227391) has the molecular formula C29H41N3O4 and a molecular weight of 495.66 g/mol. Its IUPAC name is (2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
• PubChem CID: 93227391
• Molecular Formula: C29H41N3O4
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.31
• IUPAC Name: (2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
• SMILES: CCCCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C
• InChI: InChI=1S/C29H41N3O4/c1-6-7-16-35-21-25(33)19-31(18-22(2)3)20-28-23(4)30-32(24-12-9-8-10-13-24)29(28)36-27-15-11-14-26(17-27)34-5/h8-15,17,22,25,33H,6-7,16,18-21H2,1-5H3/t25-/m1/s1
• InChIKey: IHKRJLAVVOSWHV-RUZDIDTESA-N
• XLogP: 5.62
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol (CID 93227391) is (2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol.

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

The canonical SMILES for (2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol is CCCCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(OC)c1)CC(C)C.

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

The InChIKey is IHKRJLAVVOSWHV-RUZDIDTESA-N. The full InChI is InChI=1S/C29H41N3O4/c1-6-7-16-35-21-25(33)19-31(18-22(2)3)20-28-23(4)30-32(24-12-9-8-10-13-24)29(28)36-27-15-11-14-26(17-27)34-5/h8-15,17,22,25,33H,6-7,16,18-21H2,1-5H3/t25-/m1/s1.

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

(2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol has a molecular weight of 495.66 g/mol, XLogP of 5.62, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol is sourced from PubChem (CID 93227391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).