[1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid

C9H13BN2O4 — CID 130053665

IUPAC[1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(C2CC3(C2)OCCO3)c1
InChIInChI=1S/C9H13BN2O4/c13-10(14)7-5-11-12(6-7)8-3-9(4-8)15-1-2-16-9/h5-6,8,13-14H,1-4H2
InChIKeyZNFQJTIPSHHGBP-UHFFFAOYSA-N
MW224.02 g/mol
LogP-1.36
Rot. Bonds2

About [1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid

[1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid (PubChem CID 130053665) has the molecular formula C9H13BN2O4 and a molecular weight of 224.02 g/mol. Its IUPAC name is [1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid
PubChem CID130053665
Molecular FormulaC9H13BN2O4
Molecular Weight224.02 g/mol
Exact Mass224.10
IUPAC Name[1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid
SMILESOB(O)c1cnn(C2CC3(C2)OCCO3)c1
InChIInChI=1S/C9H13BN2O4/c13-10(14)7-5-11-12(6-7)8-3-9(4-8)15-1-2-16-9/h5-6,8,13-14H,1-4H2
InChIKeyZNFQJTIPSHHGBP-UHFFFAOYSA-N
XLogP-1.36
TPSA76.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.02
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid (CID 130053665) is [1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid is OB(O)c1cnn(C2CC3(C2)OCCO3)c1.
What is the InChIKey of [1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid?
The InChIKey is ZNFQJTIPSHHGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BN2O4/c13-10(14)7-5-11-12(6-7)8-3-9(4-8)15-1-2-16-9/h5-6,8,13-14H,1-4H2.
What are the key properties of [1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid?
[1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid has a molecular weight of 224.02 g/mol, XLogP of -1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,8-dioxaspiro[3.4]octan-2-yl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 130053665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).