[2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid

C10H11BN2O3 — CID 142770990

IUPAC[2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid
SMILESCc1ccc(-n2nccc2OB(O)O)cc1
InChIInChI=1S/C10H11BN2O3/c1-8-2-4-9(5-3-8)13-10(6-7-12-13)16-11(14)15/h2-7,14-15H,1H3
InChIKeyIHLLTGFGDHQFBN-UHFFFAOYSA-N
MW218.02 g/mol
LogP0.53
Rot. Bonds3

About [2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid

[2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid (PubChem CID 142770990) has the molecular formula C10H11BN2O3 and a molecular weight of 218.02 g/mol. Its IUPAC name is [2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid.

Molecular Properties

Compound Name[2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid
PubChem CID142770990
Molecular FormulaC10H11BN2O3
Molecular Weight218.02 g/mol
Exact Mass218.09
IUPAC Name[2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid
SMILESCc1ccc(-n2nccc2OB(O)O)cc1
InChIInChI=1S/C10H11BN2O3/c1-8-2-4-9(5-3-8)13-10(6-7-12-13)16-11(14)15/h2-7,14-15H,1H3
InChIKeyIHLLTGFGDHQFBN-UHFFFAOYSA-N
XLogP0.53
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.02
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid?
The IUPAC name of [2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid (CID 142770990) is [2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid.
What is the SMILES notation for [2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid?
The canonical SMILES for [2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid is Cc1ccc(-n2nccc2OB(O)O)cc1.
What is the InChIKey of [2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid?
The InChIKey is IHLLTGFGDHQFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BN2O3/c1-8-2-4-9(5-3-8)13-10(6-7-12-13)16-11(14)15/h2-7,14-15H,1H3.
What are the key properties of [2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid?
[2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid has a molecular weight of 218.02 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)pyrazol-3-yl]oxyboronic acid is sourced from PubChem (CID 142770990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).