(3,5-dimethylpyrazol-3-yl)oxyboronic acid

C5H9BN2O3 — CID 70116375

IUPAC(3,5-dimethylpyrazol-3-yl)oxyboronic acid
SMILESCC1=CC(C)(OB(O)O)N=N1
InChIInChI=1S/C5H9BN2O3/c1-4-3-5(2,8-7-4)11-6(9)10/h3,9-10H,1-2H3
InChIKeyMBAOUPDPSQPJEF-UHFFFAOYSA-N
MW155.95 g/mol
LogP0.06
Rot. Bonds2

About (3,5-dimethylpyrazol-3-yl)oxyboronic acid

(3,5-dimethylpyrazol-3-yl)oxyboronic acid (PubChem CID 70116375) has the molecular formula C5H9BN2O3 and a molecular weight of 155.95 g/mol. Its IUPAC name is (3,5-dimethylpyrazol-3-yl)oxyboronic acid.

Molecular Properties

Compound Name(3,5-dimethylpyrazol-3-yl)oxyboronic acid
PubChem CID70116375
Molecular FormulaC5H9BN2O3
Molecular Weight155.95 g/mol
Exact Mass156.07
IUPAC Name(3,5-dimethylpyrazol-3-yl)oxyboronic acid
SMILESCC1=CC(C)(OB(O)O)N=N1
InChIInChI=1S/C5H9BN2O3/c1-4-3-5(2,8-7-4)11-6(9)10/h3,9-10H,1-2H3
InChIKeyMBAOUPDPSQPJEF-UHFFFAOYSA-N
XLogP0.06
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.95
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3,5-dimethylpyrazol-3-yl)oxyboronic acid?
The IUPAC name of (3,5-dimethylpyrazol-3-yl)oxyboronic acid (CID 70116375) is (3,5-dimethylpyrazol-3-yl)oxyboronic acid.
What is the SMILES notation for (3,5-dimethylpyrazol-3-yl)oxyboronic acid?
The canonical SMILES for (3,5-dimethylpyrazol-3-yl)oxyboronic acid is CC1=CC(C)(OB(O)O)N=N1.
What is the InChIKey of (3,5-dimethylpyrazol-3-yl)oxyboronic acid?
The InChIKey is MBAOUPDPSQPJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BN2O3/c1-4-3-5(2,8-7-4)11-6(9)10/h3,9-10H,1-2H3.
What are the key properties of (3,5-dimethylpyrazol-3-yl)oxyboronic acid?
(3,5-dimethylpyrazol-3-yl)oxyboronic acid has a molecular weight of 155.95 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylpyrazol-3-yl)oxyboronic acid is sourced from PubChem (CID 70116375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).