[2-(oxan-2-yl)pyrazol-3-yl]boronic acid

C8H13BN2O3 — CID 46739463

IUPAC[2-(oxan-2-yl)pyrazol-3-yl]boronic acid
SMILESOB(O)c1ccnn1C1CCCCO1
InChIInChI=1S/C8H13BN2O3/c12-9(13)7-4-5-10-11(7)8-3-1-2-6-14-8/h4-5,8,12-13H,1-3,6H2
InChIKeyYRADCPLKXBTOTI-UHFFFAOYSA-N
MW196.02 g/mol
LogP-0.74
Rot. Bonds2

About [2-(oxan-2-yl)pyrazol-3-yl]boronic acid

[2-(oxan-2-yl)pyrazol-3-yl]boronic acid (PubChem CID 46739463) has the molecular formula C8H13BN2O3 and a molecular weight of 196.02 g/mol. Its IUPAC name is [2-(oxan-2-yl)pyrazol-3-yl]boronic acid.

Molecular Properties

Compound Name[2-(oxan-2-yl)pyrazol-3-yl]boronic acid
PubChem CID46739463
Molecular FormulaC8H13BN2O3
Molecular Weight196.02 g/mol
Exact Mass196.10
IUPAC Name[2-(oxan-2-yl)pyrazol-3-yl]boronic acid
SMILESOB(O)c1ccnn1C1CCCCO1
InChIInChI=1S/C8H13BN2O3/c12-9(13)7-4-5-10-11(7)8-3-1-2-6-14-8/h4-5,8,12-13H,1-3,6H2
InChIKeyYRADCPLKXBTOTI-UHFFFAOYSA-N
XLogP-0.74
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.02
LogP ≤ 5-0.74
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 [2-(oxan-2-yl)pyrazol-3-yl]boronic acid?
The IUPAC name of [2-(oxan-2-yl)pyrazol-3-yl]boronic acid (CID 46739463) is [2-(oxan-2-yl)pyrazol-3-yl]boronic acid.
What is the SMILES notation for [2-(oxan-2-yl)pyrazol-3-yl]boronic acid?
The canonical SMILES for [2-(oxan-2-yl)pyrazol-3-yl]boronic acid is OB(O)c1ccnn1C1CCCCO1.
What is the InChIKey of [2-(oxan-2-yl)pyrazol-3-yl]boronic acid?
The InChIKey is YRADCPLKXBTOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BN2O3/c12-9(13)7-4-5-10-11(7)8-3-1-2-6-14-8/h4-5,8,12-13H,1-3,6H2.
What are the key properties of [2-(oxan-2-yl)pyrazol-3-yl]boronic acid?
[2-(oxan-2-yl)pyrazol-3-yl]boronic acid has a molecular weight of 196.02 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxan-2-yl)pyrazol-3-yl]boronic acid is sourced from PubChem (CID 46739463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).