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

C6H11BN2O3 — CID 11275252

IUPAC[1-(2-methoxyethyl)pyrazol-4-yl]boronic acid
SMILESCOCCn1cc(B(O)O)cn1
InChIInChI=1S/C6H11BN2O3/c1-12-3-2-9-5-6(4-8-9)7(10)11/h4-5,10-11H,2-3H2,1H3
InChIKeyJNFNGIRRDWRDBK-UHFFFAOYSA-N
MW169.98 g/mol
LogP-1.79
Rot. Bonds4

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

[1-(2-methoxyethyl)pyrazol-4-yl]boronic acid (PubChem CID 11275252) has the molecular formula C6H11BN2O3 and a molecular weight of 169.98 g/mol. Its IUPAC name is [1-(2-methoxyethyl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(2-methoxyethyl)pyrazol-4-yl]boronic acid
PubChem CID11275252
Molecular FormulaC6H11BN2O3
Molecular Weight169.98 g/mol
Exact Mass170.09
IUPAC Name[1-(2-methoxyethyl)pyrazol-4-yl]boronic acid
SMILESCOCCn1cc(B(O)O)cn1
InChIInChI=1S/C6H11BN2O3/c1-12-3-2-9-5-6(4-8-9)7(10)11/h4-5,10-11H,2-3H2,1H3
InChIKeyJNFNGIRRDWRDBK-UHFFFAOYSA-N
XLogP-1.79
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.98
LogP ≤ 5-1.79
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-(2-methoxyethyl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-(2-methoxyethyl)pyrazol-4-yl]boronic acid (CID 11275252) is [1-(2-methoxyethyl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-(2-methoxyethyl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-(2-methoxyethyl)pyrazol-4-yl]boronic acid is COCCn1cc(B(O)O)cn1.
What is the InChIKey of [1-(2-methoxyethyl)pyrazol-4-yl]boronic acid?
The InChIKey is JNFNGIRRDWRDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BN2O3/c1-12-3-2-9-5-6(4-8-9)7(10)11/h4-5,10-11H,2-3H2,1H3.
What are the key properties of [1-(2-methoxyethyl)pyrazol-4-yl]boronic acid?
[1-(2-methoxyethyl)pyrazol-4-yl]boronic acid has a molecular weight of 169.98 g/mol, XLogP of -1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 11275252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).