1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone

C25H29F3N2O3 — CID 39347281

About 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone

1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone (PubChem CID 39347281) has the molecular formula C25H29F3N2O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone.

Molecular Properties

• Compound Name: 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone
• PubChem CID: 39347281
• Molecular Formula: C25H29F3N2O3
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.21
• IUPAC Name: 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone
• SMILES: CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C(C(F)(F)F)C[C@@]2(O)C(C)(C)C)cc1
• InChI: InChI=1S/C25H29F3N2O3/c1-22(2,3)24(32)15-20(25(26,27)28)29-30(24)21(31)16-33-19-13-11-18(12-14-19)23(4,5)17-9-7-6-8-10-17/h6-14,32H,15-16H2,1-5H3/t24-/m1/s1
• InChIKey: QNRKLPFMNZWAPE-XMMPIXPASA-N
• XLogP: 5.28
• TPSA: 62.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone?

The IUPAC name of 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone (CID 39347281) is 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone.

What is the SMILES notation for 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone?

The canonical SMILES for 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone is CC(C)(c1ccccc1)c1ccc(OCC(=O)N2N=C(C(F)(F)F)C[C@@]2(O)C(C)(C)C)cc1.

What is the InChIKey of 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone?

The InChIKey is QNRKLPFMNZWAPE-XMMPIXPASA-N. The full InChI is InChI=1S/C25H29F3N2O3/c1-22(2,3)24(32)15-20(25(26,27)28)29-30(24)21(31)16-33-19-13-11-18(12-14-19)23(4,5)17-9-7-6-8-10-17/h6-14,32H,15-16H2,1-5H3/t24-/m1/s1.

What are the key properties of 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone?

1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone has a molecular weight of 462.51 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R)-5-tert-butyl-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanone is sourced from PubChem (CID 39347281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).