(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid

C9H17BN2O3 — CID 51358414

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccn[nH]1
InChIInChI=1S/C9H17BN2O3/c1-8(2,13)9(3,4)15-10(14)7-5-6-11-12-7/h5-6,13-14H,1-4H3,(H,11,12)
InChIKeyGXCJDQALGJEONM-UHFFFAOYSA-N
MW212.06 g/mol
LogP-0.34
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid (PubChem CID 51358414) has the molecular formula C9H17BN2O3 and a molecular weight of 212.06 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid
PubChem CID51358414
Molecular FormulaC9H17BN2O3
Molecular Weight212.06 g/mol
Exact Mass212.13
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid
SMILESCC(C)(O)C(C)(C)OB(O)c1ccn[nH]1
InChIInChI=1S/C9H17BN2O3/c1-8(2,13)9(3,4)15-10(14)7-5-6-11-12-7/h5-6,13-14H,1-4H3,(H,11,12)
InChIKeyGXCJDQALGJEONM-UHFFFAOYSA-N
XLogP-0.34
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.06
LogP ≤ 5-0.34
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-(1H-pyrazol-5-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid (CID 51358414) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid is CC(C)(O)C(C)(C)OB(O)c1ccn[nH]1.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid?
The InChIKey is GXCJDQALGJEONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BN2O3/c1-8(2,13)9(3,4)15-10(14)7-5-6-11-12-7/h5-6,13-14H,1-4H3,(H,11,12).
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-5-yl)borinic acid has a molecular weight of 212.06 g/mol, XLogP of -0.34, 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-(1H-pyrazol-5-yl)borinic acid is sourced from PubChem (CID 51358414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).