(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol

C27H34FN3O2 — CID 93224515

About (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol

(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol (PubChem CID 93224515) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
• PubChem CID: 93224515
• Molecular Formula: C27H34FN3O2
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.26
• IUPAC Name: (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
• SMILES: C=CCC[C@@H](O)CN(CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F
• InChI: InChI=1S/C27H34FN3O2/c1-4-7-15-22(32)19-30(18-5-2)20-23-25(6-3)29-31(21-13-9-8-10-14-21)27(23)33-26-17-12-11-16-24(26)28/h4,8-14,16-17,22,32H,1,5-7,15,18-20H2,2-3H3/t22-/m1/s1
• InChIKey: SEZOTZIIFBDAHH-JOCHJYFZSA-N
• XLogP: 5.91
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol?

The IUPAC name of (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol (CID 93224515) is (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol.

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

The canonical SMILES for (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol is C=CCC[C@@H](O)CN(CCC)Cc1c(CC)nn(-c2ccccc2)c1Oc1ccccc1F.

What is the InChIKey of (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol?

The InChIKey is SEZOTZIIFBDAHH-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-4-7-15-22(32)19-30(18-5-2)20-23-25(6-3)29-31(21-13-9-8-10-14-21)27(23)33-26-17-12-11-16-24(26)28/h4,8-14,16-17,22,32H,1,5-7,15,18-20H2,2-3H3/t22-/m1/s1.

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

(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol has a molecular weight of 451.59 g/mol, XLogP of 5.91, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol is sourced from PubChem (CID 93224515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).