[1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid

C5H9BN2O3 — CID 67449598

IUPAC[1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid
SMILESOCCn1cc(B(O)O)cn1
InChIInChI=1S/C5H9BN2O3/c9-2-1-8-4-5(3-7-8)6(10)11/h3-4,9-11H,1-2H2
InChIKeyMBKIXFIUNGSYBW-UHFFFAOYSA-N
MW155.95 g/mol
LogP-2.44
Rot. Bonds3

About [1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid

[1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid (PubChem CID 67449598) has the molecular formula C5H9BN2O3 and a molecular weight of 155.95 g/mol. Its IUPAC name is [1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid
PubChem CID67449598
Molecular FormulaC5H9BN2O3
Molecular Weight155.95 g/mol
Exact Mass156.07
IUPAC Name[1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid
SMILESOCCn1cc(B(O)O)cn1
InChIInChI=1S/C5H9BN2O3/c9-2-1-8-4-5(3-7-8)6(10)11/h3-4,9-11H,1-2H2
InChIKeyMBKIXFIUNGSYBW-UHFFFAOYSA-N
XLogP-2.44
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.95
LogP ≤ 5-2.44
H-Bond Donors ≤ 53
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-(2-hydroxyethyl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid (CID 67449598) is [1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid is OCCn1cc(B(O)O)cn1.
What is the InChIKey of [1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid?
The InChIKey is MBKIXFIUNGSYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BN2O3/c9-2-1-8-4-5(3-7-8)6(10)11/h3-4,9-11H,1-2H2.
What are the key properties of [1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid?
[1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid has a molecular weight of 155.95 g/mol, XLogP of -2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxyethyl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 67449598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).