[3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid

C10H15BN2O5 — CID 175577969

IUPAC[3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid
SMILESCCOC(=O)c1cc(B(O)O)n(C2CCCO2)n1
InChIInChI=1S/C10H15BN2O5/c1-2-17-10(14)7-6-8(11(15)16)13(12-7)9-4-3-5-18-9/h6,9,15-16H,2-5H2,1H3
InChIKeyRYSUDRBZBZDDQO-UHFFFAOYSA-N
MW254.05 g/mol
LogP-0.95
Rot. Bonds4

About [3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid

[3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid (PubChem CID 175577969) has the molecular formula C10H15BN2O5 and a molecular weight of 254.05 g/mol. Its IUPAC name is [3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid.

Molecular Properties

Compound Name[3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid
PubChem CID175577969
Molecular FormulaC10H15BN2O5
Molecular Weight254.05 g/mol
Exact Mass254.11
IUPAC Name[3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid
SMILESCCOC(=O)c1cc(B(O)O)n(C2CCCO2)n1
InChIInChI=1S/C10H15BN2O5/c1-2-17-10(14)7-6-8(11(15)16)13(12-7)9-4-3-5-18-9/h6,9,15-16H,2-5H2,1H3
InChIKeyRYSUDRBZBZDDQO-UHFFFAOYSA-N
XLogP-0.95
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.05
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid?
The IUPAC name of [3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid (CID 175577969) is [3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid.
What is the SMILES notation for [3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid?
The canonical SMILES for [3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid is CCOC(=O)c1cc(B(O)O)n(C2CCCO2)n1.
What is the InChIKey of [3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid?
The InChIKey is RYSUDRBZBZDDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BN2O5/c1-2-17-10(14)7-6-8(11(15)16)13(12-7)9-4-3-5-18-9/h6,9,15-16H,2-5H2,1H3.
What are the key properties of [3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid?
[3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid has a molecular weight of 254.05 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxycarbonyl-1-(oxolan-2-yl)pyrazol-5-yl]boronic acid is sourced from PubChem (CID 175577969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).