(1,3,5-trimethylpyrazol-4-yl)boronic acid

C6H11BN2O2 — CID 11171100

IUPAC(1,3,5-trimethylpyrazol-4-yl)boronic acid
SMILESCc1nn(C)c(C)c1B(O)O
InChIInChI=1S/C6H11BN2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h10-11H,1-3H3
InChIKeyAWOUMBMZDWJMGM-UHFFFAOYSA-N
MW153.98 g/mol
LogP-1.28
Rot. Bonds1

About (1,3,5-trimethylpyrazol-4-yl)boronic acid

(1,3,5-trimethylpyrazol-4-yl)boronic acid (PubChem CID 11171100) has the molecular formula C6H11BN2O2 and a molecular weight of 153.98 g/mol. Its IUPAC name is (1,3,5-trimethylpyrazol-4-yl)boronic acid.

Molecular Properties

Compound Name(1,3,5-trimethylpyrazol-4-yl)boronic acid
PubChem CID11171100
Molecular FormulaC6H11BN2O2
Molecular Weight153.98 g/mol
Exact Mass154.09
IUPAC Name(1,3,5-trimethylpyrazol-4-yl)boronic acid
SMILESCc1nn(C)c(C)c1B(O)O
InChIInChI=1S/C6H11BN2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h10-11H,1-3H3
InChIKeyAWOUMBMZDWJMGM-UHFFFAOYSA-N
XLogP-1.28
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.98
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

[3,5-dimethyl-1-(trideuteriomethyl)pyrazol-4-yl]boronic acid
CID 162642370
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
[1-(3,3-diethoxypropyl)-3,5-dimethylpyrazol-4-yl]boronic acid
CID 11207943
ethane;4-ethyl-1,3,5-trimethylpyrazole
CID 143917345
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
bis(1,3,5-trimethylpyrazol-4-yl)diazene
CID 2805548
2-(2-methoxyethoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 103606715
1-cyclopropyl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105107419
methyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 110731133
4-(2,2-dimethylpropyl)-1,3,5-trimethylpyrazole
CID 59743946

Frequently Asked Questions

What is the IUPAC name of (1,3,5-trimethylpyrazol-4-yl)boronic acid?
The IUPAC name of (1,3,5-trimethylpyrazol-4-yl)boronic acid (CID 11171100) is (1,3,5-trimethylpyrazol-4-yl)boronic acid.
What is the SMILES notation for (1,3,5-trimethylpyrazol-4-yl)boronic acid?
The canonical SMILES for (1,3,5-trimethylpyrazol-4-yl)boronic acid is Cc1nn(C)c(C)c1B(O)O.
What is the InChIKey of (1,3,5-trimethylpyrazol-4-yl)boronic acid?
The InChIKey is AWOUMBMZDWJMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BN2O2/c1-4-6(7(10)11)5(2)9(3)8-4/h10-11H,1-3H3.
What are the key properties of (1,3,5-trimethylpyrazol-4-yl)boronic acid?
(1,3,5-trimethylpyrazol-4-yl)boronic acid has a molecular weight of 153.98 g/mol, XLogP of -1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,5-trimethylpyrazol-4-yl)boronic acid is sourced from PubChem (CID 11171100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).