1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol

C28H39N3O3 — CID 46029339

About 1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol

1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol (PubChem CID 46029339) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol.

Molecular Properties

• Compound Name: 1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol
• PubChem CID: 46029339
• Molecular Formula: C28H39N3O3
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.30
• IUPAC Name: 1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol
• SMILES: CCCCOCC(O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C(C)C
• InChI: InChI=1S/C28H39N3O3/c1-5-7-18-33-21-24(32)19-30(22(3)4)20-26-27(6-2)29-31(23-14-10-8-11-15-23)28(26)34-25-16-12-9-13-17-25/h8-17,22,24,32H,5-7,18-21H2,1-4H3
• InChIKey: IPGZGWXTRSFWCX-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 59.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol?

The IUPAC name of 1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol (CID 46029339) is 1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol.

What is the SMILES notation for 1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol?

The canonical SMILES for 1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol is CCCCOCC(O)CN(Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1)C(C)C.

What is the InChIKey of 1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol?

The InChIKey is IPGZGWXTRSFWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-5-7-18-33-21-24(32)19-30(22(3)4)20-26-27(6-2)29-31(23-14-10-8-11-15-23)28(26)34-25-16-12-9-13-17-25/h8-17,22,24,32H,5-7,18-21H2,1-4H3.

What are the key properties of 1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol?

1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol has a molecular weight of 465.64 g/mol, XLogP of 5.61, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propan-2-ylamino]propan-2-ol is sourced from PubChem (CID 46029339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).