[1-(3-chlorophenyl)pyrazol-4-yl]boronic acid

C9H8BClN2O2 — CID 46738677

IUPAC[1-(3-chlorophenyl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C9H8BClN2O2/c11-8-2-1-3-9(4-8)13-6-7(5-12-13)10(14)15/h1-6,14-15H
InChIKeyQQIIJLJSZUIAKB-UHFFFAOYSA-N
MW222.44 g/mol
LogP0.21
Rot. Bonds2

About [1-(3-chlorophenyl)pyrazol-4-yl]boronic acid

[1-(3-chlorophenyl)pyrazol-4-yl]boronic acid (PubChem CID 46738677) has the molecular formula C9H8BClN2O2 and a molecular weight of 222.44 g/mol. Its IUPAC name is [1-(3-chlorophenyl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(3-chlorophenyl)pyrazol-4-yl]boronic acid
PubChem CID46738677
Molecular FormulaC9H8BClN2O2
Molecular Weight222.44 g/mol
Exact Mass222.04
IUPAC Name[1-(3-chlorophenyl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C9H8BClN2O2/c11-8-2-1-3-9(4-8)13-6-7(5-12-13)10(14)15/h1-6,14-15H
InChIKeyQQIIJLJSZUIAKB-UHFFFAOYSA-N
XLogP0.21
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.44
LogP ≤ 50.21
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-(3-chlorophenyl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-(3-chlorophenyl)pyrazol-4-yl]boronic acid (CID 46738677) is [1-(3-chlorophenyl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-(3-chlorophenyl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-(3-chlorophenyl)pyrazol-4-yl]boronic acid is OB(O)c1cnn(-c2cccc(Cl)c2)c1.
What is the InChIKey of [1-(3-chlorophenyl)pyrazol-4-yl]boronic acid?
The InChIKey is QQIIJLJSZUIAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BClN2O2/c11-8-2-1-3-9(4-8)13-6-7(5-12-13)10(14)15/h1-6,14-15H.
What are the key properties of [1-(3-chlorophenyl)pyrazol-4-yl]boronic acid?
[1-(3-chlorophenyl)pyrazol-4-yl]boronic acid has a molecular weight of 222.44 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 46738677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).