[2-(1H-pyrazol-4-yl)phenyl]boronic acid

C9H9BN2O2 — CID 67224191

IUPAC[2-(1H-pyrazol-4-yl)phenyl]boronic acid
SMILESOB(O)c1ccccc1-c1cn[nH]c1
InChIInChI=1S/C9H9BN2O2/c13-10(14)9-4-2-1-3-8(9)7-5-11-12-6-7/h1-6,13-14H,(H,11,12)
InChIKeyVOSALENVCHKQJP-UHFFFAOYSA-N
MW188.00 g/mol
LogP-0.24
Rot. Bonds2

About [2-(1H-pyrazol-4-yl)phenyl]boronic acid

[2-(1H-pyrazol-4-yl)phenyl]boronic acid (PubChem CID 67224191) has the molecular formula C9H9BN2O2 and a molecular weight of 188.00 g/mol. Its IUPAC name is [2-(1H-pyrazol-4-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(1H-pyrazol-4-yl)phenyl]boronic acid
PubChem CID67224191
Molecular FormulaC9H9BN2O2
Molecular Weight188.00 g/mol
Exact Mass188.08
IUPAC Name[2-(1H-pyrazol-4-yl)phenyl]boronic acid
SMILESOB(O)c1ccccc1-c1cn[nH]c1
InChIInChI=1S/C9H9BN2O2/c13-10(14)9-4-2-1-3-8(9)7-5-11-12-6-7/h1-6,13-14H,(H,11,12)
InChIKeyVOSALENVCHKQJP-UHFFFAOYSA-N
XLogP-0.24
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.00
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
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 [2-(1H-pyrazol-4-yl)phenyl]boronic acid?
The IUPAC name of [2-(1H-pyrazol-4-yl)phenyl]boronic acid (CID 67224191) is [2-(1H-pyrazol-4-yl)phenyl]boronic acid.
What is the SMILES notation for [2-(1H-pyrazol-4-yl)phenyl]boronic acid?
The canonical SMILES for [2-(1H-pyrazol-4-yl)phenyl]boronic acid is OB(O)c1ccccc1-c1cn[nH]c1.
What is the InChIKey of [2-(1H-pyrazol-4-yl)phenyl]boronic acid?
The InChIKey is VOSALENVCHKQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BN2O2/c13-10(14)9-4-2-1-3-8(9)7-5-11-12-6-7/h1-6,13-14H,(H,11,12).
What are the key properties of [2-(1H-pyrazol-4-yl)phenyl]boronic acid?
[2-(1H-pyrazol-4-yl)phenyl]boronic acid has a molecular weight of 188.00 g/mol, XLogP of -0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-pyrazol-4-yl)phenyl]boronic acid is sourced from PubChem (CID 67224191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).