[2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid

C6H11BN2O2 — CID 153446075

IUPAC[2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid
SMILES[2H]C([2H])([2H])C(n1nccc1B(O)O)C([2H])([2H])[2H]
InChIInChI=1S/C6H11BN2O2/c1-5(2)9-6(7(10)11)3-4-8-9/h3-5,10-11H,1-2H3/i1D3,2D3
InChIKeyRWQOGZHKBNANKP-WFGJKAKNSA-N
MW160.01 g/mol
LogP-0.86
Rot. Bonds4

About [2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid

[2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid (PubChem CID 153446075) has the molecular formula C6H11BN2O2 and a molecular weight of 160.01 g/mol. Its IUPAC name is [2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid.

Molecular Properties

Compound Name[2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid
PubChem CID153446075
Molecular FormulaC6H11BN2O2
Molecular Weight160.01 g/mol
Exact Mass160.13
IUPAC Name[2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid
SMILES[2H]C([2H])([2H])C(n1nccc1B(O)O)C([2H])([2H])[2H]
InChIInChI=1S/C6H11BN2O2/c1-5(2)9-6(7(10)11)3-4-8-9/h3-5,10-11H,1-2H3/i1D3,2D3
InChIKeyRWQOGZHKBNANKP-WFGJKAKNSA-N
XLogP-0.86
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.01
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2-phenylpyrazol-3-yl)boronic acid
CID 59436217
[2-(dimethylsulfamoyl)pyrazol-3-yl]boronic acid
CID 74890398
5-methylsulfanyl-1-propan-2-ylpyrazole
CID 155374764
[2-(3,3-diethoxypropyl)pyrazol-3-yl]boronic acid
CID 11379500
3-(2-propan-2-ylpyrazol-3-yl)butan-2-ol
CID 130479931
2-methyl-1-(2-propan-2-ylpyrazol-3-yl)propan-1-ol
CID 83388208
2-(2-propan-2-ylpyrazol-3-yl)propan-2-ol
CID 83384729
(3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid
CID 69090415
2-propan-2-ylpyrazole-3-carboxylate
CID 7276397
N-(2-propan-2-ylpyrazol-3-yl)morpholine-4-carboxamide
CID 47198657
2-amino-1-(2-propan-2-ylpyrazol-3-yl)propan-1-ol
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(2-propan-2-yl-1,2,4-triazol-3-yl)boronic acid
CID 126978964

Frequently Asked Questions

What is the IUPAC name of [2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid?
The IUPAC name of [2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid (CID 153446075) is [2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid.
What is the SMILES notation for [2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid?
The canonical SMILES for [2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid is [2H]C([2H])([2H])C(n1nccc1B(O)O)C([2H])([2H])[2H].
What is the InChIKey of [2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid?
The InChIKey is RWQOGZHKBNANKP-WFGJKAKNSA-N. The full InChI is InChI=1S/C6H11BN2O2/c1-5(2)9-6(7(10)11)3-4-8-9/h3-5,10-11H,1-2H3/i1D3,2D3.
What are the key properties of [2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid?
[2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid has a molecular weight of 160.01 g/mol, XLogP of -0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pyrazol-3-yl]boronic acid is sourced from PubChem (CID 153446075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).