(2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol

C26H35N3O3 — CID 93219936

About (2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol

(2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol (PubChem CID 93219936) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol
• PubChem CID: 93219936
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: (2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol
• SMILES: CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C
• InChI: InChI=1S/C26H35N3O3/c1-5-31-19-22(30)17-29(16-20(2)3)18-24-25(21-12-8-6-9-13-21)27-28(4)26(24)32-23-14-10-7-11-15-23/h6-15,20,22,30H,5,16-19H2,1-4H3/t22-/m0/s1
• InChIKey: XGPNNQHXRBDZPV-QFIPXVFZSA-N
• XLogP: 4.73
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol (CID 93219936) is (2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol.

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

The canonical SMILES for (2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol is CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)CC(C)C.

What is the InChIKey of (2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol?

The InChIKey is XGPNNQHXRBDZPV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-5-31-19-22(30)17-29(16-20(2)3)18-24-25(21-12-8-6-9-13-21)27-28(4)26(24)32-23-14-10-7-11-15-23/h6-15,20,22,30H,5,16-19H2,1-4H3/t22-/m0/s1.

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

(2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol has a molecular weight of 437.58 g/mol, XLogP of 4.73, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol is sourced from PubChem (CID 93219936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).