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

C28H37N3O3 — CID 93219118

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

(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol (PubChem CID 93219118) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
• PubChem CID: 93219118
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
• SMILES: C=CCC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(OC)cc1)CC(C)C
• InChI: InChI=1S/C28H37N3O3/c1-6-7-13-23(32)19-31(18-21(2)3)20-26-27(22-11-9-8-10-12-22)29-30(4)28(26)34-25-16-14-24(33-5)15-17-25/h6,8-12,14-17,21,23,32H,1,7,13,18-20H2,2-5H3/t23-/m1/s1
• InChIKey: TZYIOLCHRHTVGT-HSZRJFAPSA-N
• XLogP: 5.67
• 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	5.67
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 (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?

The IUPAC name of (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol (CID 93219118) is (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol.

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

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

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

The InChIKey is TZYIOLCHRHTVGT-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-6-7-13-23(32)19-31(18-21(2)3)20-26-27(22-11-9-8-10-12-22)29-30(4)28(26)34-25-16-14-24(33-5)15-17-25/h6,8-12,14-17,21,23,32H,1,7,13,18-20H2,2-5H3/t23-/m1/s1.

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

(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol has a molecular weight of 463.62 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 93219118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).