1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol

C25H33F3N2O3 — CID 162657299

About 1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol

1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol (PubChem CID 162657299) has the molecular formula C25H33F3N2O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
• PubChem CID: 162657299
• Molecular Formula: C25H33F3N2O3
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.24
• IUPAC Name: 1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
• SMILES: CC(C)(O)COc1ccc(C(F)(F)F)cc1/C=C/c1cc(C(C)(C)C)nn1C[C@H]1CCCO1
• InChI: InChI=1S/C25H33F3N2O3/c1-23(2,3)22-14-19(30(29-22)15-20-7-6-12-32-20)10-8-17-13-18(25(26,27)28)9-11-21(17)33-16-24(4,5)31/h8-11,13-14,20,31H,6-7,12,15-16H2,1-5H3/b10-8+/t20-/m1/s1
• InChIKey: XLHIYWCOSLJCFI-CSNYQSHPSA-N
• XLogP: 5.70
• TPSA: 56.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?

The IUPAC name of 1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol (CID 162657299) is 1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?

The canonical SMILES for 1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is CC(C)(O)COc1ccc(C(F)(F)F)cc1/C=C/c1cc(C(C)(C)C)nn1C[C@H]1CCCO1.

What is the InChIKey of 1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?

The InChIKey is XLHIYWCOSLJCFI-CSNYQSHPSA-N. The full InChI is InChI=1S/C25H33F3N2O3/c1-23(2,3)22-14-19(30(29-22)15-20-7-6-12-32-20)10-8-17-13-18(25(26,27)28)9-11-21(17)33-16-24(4,5)31/h8-11,13-14,20,31H,6-7,12,15-16H2,1-5H3/b10-8+/t20-/m1/s1.

What are the key properties of 1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?

1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol has a molecular weight of 466.54 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 162657299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).