1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol

C₁₂H₁₅F₃N₂O — CID 142510624

About 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol

1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol (PubChem CID 142510624) has the molecular formula C₁₂H₁₅F₃N₂O and a molecular weight of 260.26 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol
• PubChem CID: 142510624
• Molecular Formula: C₁₂H₁₅F₃N₂O
• Molecular Weight: 260.26 g/mol
• Exact Mass: 260.11
• IUPAC Name: 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol
• SMILES: C=C/C=C(\C)c1cnn(CC(C)(O)C(F)(F)F)c1
• InChI: InChI=1S/C12H15F3N2O/c1-4-5-9(2)10-6-16-17(7-10)8-11(3,18)12(13,14)15/h4-7,18H,1,8H2,2-3H3/b9-5+
• InChIKey: IXLHKKDSQQPFCY-WEVVVXLNSA-N
• XLogP: 2.79
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	260.26
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol?

The IUPAC name of 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol (CID 142510624) is 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol.

What is the SMILES notation for 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol?

The canonical SMILES for 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol is C=C/C=C(\C)c1cnn(CC(C)(O)C(F)(F)F)c1.

What is the InChIKey of 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol?

The InChIKey is IXLHKKDSQQPFCY-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-4-5-9(2)10-6-16-17(7-10)8-11(3,18)12(13,14)15/h4-7,18H,1,8H2,2-3H3/b9-5+.

What are the key properties of 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol?

1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol has a molecular weight of 260.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 142510624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142510624 — identifiers, structure, computed properties (public domain)

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