(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol

C27H34FN3O2 — CID 93230624

About (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol

(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol (PubChem CID 93230624) has the molecular formula C27H34FN3O2 and a molecular weight of 451.59 g/mol. Its IUPAC name is (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
• PubChem CID: 93230624
• Molecular Formula: C27H34FN3O2
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.26
• IUPAC Name: (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
• SMILES: C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C
• InChI: InChI=1S/C27H34FN3O2/c1-5-6-14-24(32)18-30(17-20(2)3)19-26-21(4)29-31(23-12-8-7-9-13-23)27(26)33-25-15-10-11-22(28)16-25/h5,7-13,15-16,20,24,32H,1,6,14,17-19H2,2-4H3/t24-/m0/s1
• InChIKey: XGMHMBFCSFHGEP-DEOSSOPVSA-N
• XLogP: 5.90
• TPSA: 50.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	5.90
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 (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol?

The IUPAC name of (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol (CID 93230624) is (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol.

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

The canonical SMILES for (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(F)c1)CC(C)C.

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

The InChIKey is XGMHMBFCSFHGEP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34FN3O2/c1-5-6-14-24(32)18-30(17-20(2)3)19-26-21(4)29-31(23-12-8-7-9-13-23)27(26)33-25-15-10-11-22(28)16-25/h5,7-13,15-16,20,24,32H,1,6,14,17-19H2,2-4H3/t24-/m0/s1.

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

(2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol has a molecular weight of 451.59 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 93230624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).