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

C28H37N3O4 — CID 93222834

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

(2R)-1-butoxy-3-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol (PubChem CID 93222834) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is (2R)-1-butoxy-3-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-butoxy-3-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
• PubChem CID: 93222834
• Molecular Formula: C28H37N3O4
• Molecular Weight: 479.62 g/mol
• Exact Mass: 479.28
• IUPAC Name: (2R)-1-butoxy-3-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
• SMILES: CCCCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C1CC1
• InChI: InChI=1S/C28H37N3O4/c1-4-5-17-34-20-23(32)18-31(22-15-16-22)19-24-27(21-11-7-6-8-12-21)29-30(2)28(24)35-26-14-10-9-13-25(26)33-3/h6-14,22-23,32H,4-5,15-20H2,1-3H3/t23-/m1/s1
• InChIKey: RQFDVKMXYCGXIU-HSZRJFAPSA-N
• XLogP: 5.03
• TPSA: 68.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.62
LogP ≤ 5	5.03
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-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol?

The IUPAC name of (2R)-1-butoxy-3-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol (CID 93222834) is (2R)-1-butoxy-3-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol.

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

The canonical SMILES for (2R)-1-butoxy-3-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol is CCCCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1OC)C1CC1.

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

The InChIKey is RQFDVKMXYCGXIU-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-4-5-17-34-20-23(32)18-31(22-15-16-22)19-24-27(21-11-7-6-8-12-21)29-30(2)28(24)35-26-14-10-9-13-25(26)33-3/h6-14,22-23,32H,4-5,15-20H2,1-3H3/t23-/m1/s1.

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

(2R)-1-butoxy-3-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol has a molecular weight of 479.62 g/mol, XLogP of 5.03, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-butoxy-3-[cyclopropyl-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol is sourced from PubChem (CID 93222834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).