[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide

C14H17BF3N2O- — CID 113240237

IUPAC[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide
SMILESCCC(C)n1ccc(COc2ccc([B-](F)(F)F)cc2)n1
InChIInChI=1S/C14H17BF3N2O/c1-3-11(2)20-9-8-13(19-20)10-21-14-6-4-12(5-7-14)15(16,17)18/h4-9,11H,3,10H2,1-2H3/q-1
InChIKeyYDQJCHJIOQYRNG-UHFFFAOYSA-N
MW297.11 g/mol
LogP3.49
Rot. Bonds6

About [4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide

[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide (PubChem CID 113240237) has the molecular formula C14H17BF3N2O- and a molecular weight of 297.11 g/mol. Its IUPAC name is [4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide
PubChem CID113240237
Molecular FormulaC14H17BF3N2O-
Molecular Weight297.11 g/mol
Exact Mass297.14
IUPAC Name[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide
SMILESCCC(C)n1ccc(COc2ccc([B-](F)(F)F)cc2)n1
InChIInChI=1S/C14H17BF3N2O/c1-3-11(2)20-9-8-13(19-20)10-21-14-6-4-12(5-7-14)15(16,17)18/h4-9,11H,3,10H2,1-2H3/q-1
InChIKeyYDQJCHJIOQYRNG-UHFFFAOYSA-N
XLogP3.49
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide?
The IUPAC name of [4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide (CID 113240237) is [4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide.
What is the SMILES notation for [4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide?
The canonical SMILES for [4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide is CCC(C)n1ccc(COc2ccc([B-](F)(F)F)cc2)n1.
What is the InChIKey of [4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide?
The InChIKey is YDQJCHJIOQYRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BF3N2O/c1-3-11(2)20-9-8-13(19-20)10-21-14-6-4-12(5-7-14)15(16,17)18/h4-9,11H,3,10H2,1-2H3/q-1.
What are the key properties of [4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide?
[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide has a molecular weight of 297.11 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]-trifluoroboranuide is sourced from PubChem (CID 113240237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).