(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid

C11H18BF3N2O3 — CID 66730266

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid
SMILESCc1[nH]nc(C(F)(F)F)c1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C11H18BF3N2O3/c1-6-7(8(17-16-6)11(13,14)15)12(19)20-10(4,5)9(2,3)18/h18-19H,1-5H3,(H,16,17)
InChIKeyMGRPLGJLMXSYKW-UHFFFAOYSA-N
MW294.08 g/mol
LogP0.99
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid (PubChem CID 66730266) has the molecular formula C11H18BF3N2O3 and a molecular weight of 294.08 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid
PubChem CID66730266
Molecular FormulaC11H18BF3N2O3
Molecular Weight294.08 g/mol
Exact Mass294.14
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid
SMILESCc1[nH]nc(C(F)(F)F)c1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C11H18BF3N2O3/c1-6-7(8(17-16-6)11(13,14)15)12(19)20-10(4,5)9(2,3)18/h18-19H,1-5H3,(H,16,17)
InChIKeyMGRPLGJLMXSYKW-UHFFFAOYSA-N
XLogP0.99
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.08
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid (CID 66730266) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid is Cc1[nH]nc(C(F)(F)F)c1B(O)OC(C)(C)C(C)(C)O.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid?
The InChIKey is MGRPLGJLMXSYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BF3N2O3/c1-6-7(8(17-16-6)11(13,14)15)12(19)20-10(4,5)9(2,3)18/h18-19H,1-5H3,(H,16,17).
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid has a molecular weight of 294.08 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid is sourced from PubChem (CID 66730266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).