[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid

C10H10BFN2O2 — CID 140792749

IUPAC[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C10H10BFN2O2/c12-10-3-1-8(2-4-10)6-14-7-9(5-13-14)11(15)16/h1-5,7,15-16H,6H2
InChIKeyQCVWZGXVBCVGFZ-UHFFFAOYSA-N
MW220.01 g/mol
LogP-0.25
Rot. Bonds3

About [1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid

[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid (PubChem CID 140792749) has the molecular formula C10H10BFN2O2 and a molecular weight of 220.01 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid
PubChem CID140792749
Molecular FormulaC10H10BFN2O2
Molecular Weight220.01 g/mol
Exact Mass220.08
IUPAC Name[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C10H10BFN2O2/c12-10-3-1-8(2-4-10)6-14-7-9(5-13-14)11(15)16/h1-5,7,15-16H,6H2
InChIKeyQCVWZGXVBCVGFZ-UHFFFAOYSA-N
XLogP-0.25
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.01
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid?
The IUPAC name of [1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid (CID 140792749) is [1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid is OB(O)c1cnn(Cc2ccc(F)cc2)c1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid?
The InChIKey is QCVWZGXVBCVGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BFN2O2/c12-10-3-1-8(2-4-10)6-14-7-9(5-13-14)11(15)16/h1-5,7,15-16H,6H2.
What are the key properties of [1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid?
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid has a molecular weight of 220.01 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]pyrazol-4-yl]boronic acid is sourced from PubChem (CID 140792749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).