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

C26H35N3O2 — CID 93219922

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

(2S)-3-methyl-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]butan-2-ol (PubChem CID 93219922) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (2S)-3-methyl-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]butan-2-ol.

Molecular Properties

• Compound Name: (2S)-3-methyl-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]butan-2-ol
• PubChem CID: 93219922
• Molecular Formula: C26H35N3O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.27
• IUPAC Name: (2S)-3-methyl-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]butan-2-ol
• SMILES: CC(C)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1)C[C@@H](O)C(C)C
• InChI: InChI=1S/C26H35N3O2/c1-19(2)16-29(18-24(30)20(3)4)17-23-25(21-12-8-6-9-13-21)27-28(5)26(23)31-22-14-10-7-11-15-22/h6-15,19-20,24,30H,16-18H2,1-5H3/t24-/m1/s1
• InChIKey: NRLYSUKEEQWMLG-XMMPIXPASA-N
• XLogP: 5.35
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-3-methyl-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]butan-2-ol (CID 93219922) is (2S)-3-methyl-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]butan-2-ol.

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

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

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

The InChIKey is NRLYSUKEEQWMLG-XMMPIXPASA-N. The full InChI is InChI=1S/C26H35N3O2/c1-19(2)16-29(18-24(30)20(3)4)17-23-25(21-12-8-6-9-13-21)27-28(5)26(23)31-22-14-10-7-11-15-22/h6-15,19-20,24,30H,16-18H2,1-5H3/t24-/m1/s1.

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

(2S)-3-methyl-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]butan-2-ol has a molecular weight of 421.59 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]butan-2-ol is sourced from PubChem (CID 93219922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).