[3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid

C11H13BN2O2 — CID 16640550

IUPAC[3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid
SMILESCc1cc(C)n(-c2cccc(B(O)O)c2)n1
InChIInChI=1S/C11H13BN2O2/c1-8-6-9(2)14(13-8)11-5-3-4-10(7-11)12(15)16/h3-7,15-16H,1-2H3
InChIKeyRBSKBRQNRWKHSP-UHFFFAOYSA-N
MW216.05 g/mol
LogP0.17
Rot. Bonds2

About [3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid

[3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid (PubChem CID 16640550) has the molecular formula C11H13BN2O2 and a molecular weight of 216.05 g/mol. Its IUPAC name is [3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid
PubChem CID16640550
Molecular FormulaC11H13BN2O2
Molecular Weight216.05 g/mol
Exact Mass216.11
IUPAC Name[3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid
SMILESCc1cc(C)n(-c2cccc(B(O)O)c2)n1
InChIInChI=1S/C11H13BN2O2/c1-8-6-9(2)14(13-8)11-5-3-4-10(7-11)12(15)16/h3-7,15-16H,1-2H3
InChIKeyRBSKBRQNRWKHSP-UHFFFAOYSA-N
XLogP0.17
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.05
LogP ≤ 50.17
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 [3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid?
The IUPAC name of [3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid (CID 16640550) is [3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid.
What is the SMILES notation for [3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid?
The canonical SMILES for [3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid is Cc1cc(C)n(-c2cccc(B(O)O)c2)n1.
What is the InChIKey of [3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid?
The InChIKey is RBSKBRQNRWKHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN2O2/c1-8-6-9(2)14(13-8)11-5-3-4-10(7-11)12(15)16/h3-7,15-16H,1-2H3.
What are the key properties of [3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid?
[3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid has a molecular weight of 216.05 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylpyrazol-1-yl)phenyl]boronic acid is sourced from PubChem (CID 16640550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).