[1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid

C9H15BN2O3 — CID 166595096

IUPAC[1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C9H15BN2O3/c13-10(14)9-5-11-12(7-9)6-8-1-3-15-4-2-8/h5,7-8,13-14H,1-4,6H2
InChIKeyYQNZFBOINLCQTF-UHFFFAOYSA-N
MW210.04 g/mol
LogP-1.01
Rot. Bonds3

About [1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid

[1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid (PubChem CID 166595096) has the molecular formula C9H15BN2O3 and a molecular weight of 210.04 g/mol. Its IUPAC name is [1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid
PubChem CID166595096
Molecular FormulaC9H15BN2O3
Molecular Weight210.04 g/mol
Exact Mass210.12
IUPAC Name[1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C9H15BN2O3/c13-10(14)9-5-11-12(7-9)6-8-1-3-15-4-2-8/h5,7-8,13-14H,1-4,6H2
InChIKeyYQNZFBOINLCQTF-UHFFFAOYSA-N
XLogP-1.01
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.04
LogP ≤ 5-1.01
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 [1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid (CID 166595096) is [1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid is OB(O)c1cnn(CC2CCOCC2)c1.
What is the InChIKey of [1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid?
The InChIKey is YQNZFBOINLCQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BN2O3/c13-10(14)9-5-11-12(7-9)6-8-1-3-15-4-2-8/h5,7-8,13-14H,1-4,6H2.
What are the key properties of [1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid?
[1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid has a molecular weight of 210.04 g/mol, XLogP of -1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-4-ylmethyl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 166595096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).