(4-pyrazol-1-ylphenyl)boronic acid

C9H9BN2O2 — CID 16640552

IUPAC(4-pyrazol-1-ylphenyl)boronic acid
SMILESOB(O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C9H9BN2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7,13-14H
InChIKeyXTVMZKCCFLOJBL-UHFFFAOYSA-N
MW188.00 g/mol
LogP-0.45
Rot. Bonds2

About (4-pyrazol-1-ylphenyl)boronic acid

(4-pyrazol-1-ylphenyl)boronic acid (PubChem CID 16640552) has the molecular formula C9H9BN2O2 and a molecular weight of 188.00 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)boronic acid.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)boronic acid
PubChem CID16640552
Molecular FormulaC9H9BN2O2
Molecular Weight188.00 g/mol
Exact Mass188.08
IUPAC Name(4-pyrazol-1-ylphenyl)boronic acid
SMILESOB(O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C9H9BN2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7,13-14H
InChIKeyXTVMZKCCFLOJBL-UHFFFAOYSA-N
XLogP-0.45
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.00
LogP ≤ 5-0.45
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 (4-pyrazol-1-ylphenyl)boronic acid?
The IUPAC name of (4-pyrazol-1-ylphenyl)boronic acid (CID 16640552) is (4-pyrazol-1-ylphenyl)boronic acid.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)boronic acid?
The canonical SMILES for (4-pyrazol-1-ylphenyl)boronic acid is OB(O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)boronic acid?
The InChIKey is XTVMZKCCFLOJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN2O2/c13-10(14)8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7,13-14H.
What are the key properties of (4-pyrazol-1-ylphenyl)boronic acid?
(4-pyrazol-1-ylphenyl)boronic acid has a molecular weight of 188.00 g/mol, XLogP of -0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)boronic acid is sourced from PubChem (CID 16640552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).