[3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid

C6H11BN2O2 — CID 162642370

IUPAC[3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid
SMILES[2H]C([2H])([2H])n1nc(C)c(B(O)O)c1C
InChIInChI=1S/C6H11BN2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h10-11H,1-3H3/i3D3
InChIKeyAWOUMBMZDWJMGM-HPRDVNIFSA-N
MW157.00 g/mol
LogP-1.28
Rot. Bonds2

About [3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid

[3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid (PubChem CID 162642370) has the molecular formula C6H11BN2O2 and a molecular weight of 157.00 g/mol. Its IUPAC name is [3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid
PubChem CID162642370
Molecular FormulaC6H11BN2O2
Molecular Weight157.00 g/mol
Exact Mass157.11
IUPAC Name[3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid
SMILES[2H]C([2H])([2H])n1nc(C)c(B(O)O)c1C
InChIInChI=1S/C6H11BN2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h10-11H,1-3H3/i3D3
InChIKeyAWOUMBMZDWJMGM-HPRDVNIFSA-N
XLogP-1.28
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.00
LogP ≤ 5-1.28
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

(1,3,5-trimethylpyrazol-4-yl)boronic acid
CID 11171100
[1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid
CID 11207943
5-chloro-3-methyl-1-(trideuteriomethyl)pyrazole-4-sulfonyl chloride
CID 168797531
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
N-propyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60705335
N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide
CID 114389977
(E)-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]prop-2-enoic acid
CID 103255400
1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one
CID 126974372
2-(2-methoxyethoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 103606715
ethane;4-ethyl-1,3,5-trimethylpyrazole
CID 143917345
1-cyclopropyl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105107419
5-chloro-N-methoxy-1,3-dimethylpyrazole-4-carboxamide
CID 47143740

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid?
The IUPAC name of [3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid (CID 162642370) is [3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid is [2H]C([2H])([2H])n1nc(C)c(B(O)O)c1C.
What is the InChIKey of [3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid?
The InChIKey is AWOUMBMZDWJMGM-HPRDVNIFSA-N. The full InChI is InChI=1S/C6H11BN2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h10-11H,1-3H3/i3D3.
What are the key properties of [3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid?
[3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid has a molecular weight of 157.00 g/mol, XLogP of -1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 162642370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).