[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid

C8H13BN2O4 — CID 46738924

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1nccc1B(O)O
InChIInChI=1S/C8H13BN2O4/c1-8(2,3)15-7(12)11-6(9(13)14)4-5-10-11/h4-5,13-14H,1-3H3
InChIKeyBMAIJKCROWPJPY-UHFFFAOYSA-N
MW212.01 g/mol
LogP-0.65
Rot. Bonds1

About [2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid

[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid (PubChem CID 46738924) has the molecular formula C8H13BN2O4 and a molecular weight of 212.01 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid
PubChem CID46738924
Molecular FormulaC8H13BN2O4
Molecular Weight212.01 g/mol
Exact Mass212.10
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid
SMILESCC(C)(C)OC(=O)n1nccc1B(O)O
InChIInChI=1S/C8H13BN2O4/c1-8(2,3)15-7(12)11-6(9(13)14)4-5-10-11/h4-5,13-14H,1-3H3
InChIKeyBMAIJKCROWPJPY-UHFFFAOYSA-N
XLogP-0.65
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.01
LogP ≤ 5-0.65
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 [2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid (CID 46738924) is [2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid is CC(C)(C)OC(=O)n1nccc1B(O)O.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid?
The InChIKey is BMAIJKCROWPJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BN2O4/c1-8(2,3)15-7(12)11-6(9(13)14)4-5-10-11/h4-5,13-14H,1-3H3.
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid?
[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid has a molecular weight of 212.01 g/mol, XLogP of -0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]boronic acid is sourced from PubChem (CID 46738924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).