3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid

C9H17BN2O2 — CID 66922965

IUPAC3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid
SMILESCC(OB(O)c1cn[nH]c1)C(C)(C)C
InChIInChI=1S/C9H17BN2O2/c1-7(9(2,3)4)14-10(13)8-5-11-12-6-8/h5-7,13H,1-4H3,(H,11,12)
InChIKeyVCARLPWRCLFEBG-UHFFFAOYSA-N
MW196.06 g/mol
LogP0.55
Rot. Bonds3

About 3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid

3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid (PubChem CID 66922965) has the molecular formula C9H17BN2O2 and a molecular weight of 196.06 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid
PubChem CID66922965
Molecular FormulaC9H17BN2O2
Molecular Weight196.06 g/mol
Exact Mass196.14
IUPAC Name3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid
SMILESCC(OB(O)c1cn[nH]c1)C(C)(C)C
InChIInChI=1S/C9H17BN2O2/c1-7(9(2,3)4)14-10(13)8-5-11-12-6-8/h5-7,13H,1-4H3,(H,11,12)
InChIKeyVCARLPWRCLFEBG-UHFFFAOYSA-N
XLogP0.55
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.06
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2774010
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole
CID 53406836
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1H-pyrazol-4-yl)borinic acid
CID 45789754
dimethoxy(1H-pyrazol-4-yl)borane
CID 59420136
2,3-dimethyl-3-[methyl(1H-pyrazol-4-yl)boranyl]oxybutan-2-ol
CID 70889803
CID 89090998
CID 89090998
CID 89330701
CID 89330701
methoxy-[(2-methylpropan-2-yl)oxy]-(1H-pyrazol-4-yl)borane
CID 89502210
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole hydrochloride
CID 90108270
4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1H-pyrazole
CID 91310968
4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 91353254
ethoxy-methyl-(1H-pyrazol-4-yl)borane
CID 123143858

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid?
The IUPAC name of 3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid (CID 66922965) is 3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid.
What is the SMILES notation for 3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid?
The canonical SMILES for 3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid is CC(OB(O)c1cn[nH]c1)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid?
The InChIKey is VCARLPWRCLFEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BN2O2/c1-7(9(2,3)4)14-10(13)8-5-11-12-6-8/h5-7,13H,1-4H3,(H,11,12).
What are the key properties of 3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid?
3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid has a molecular weight of 196.06 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yloxy(1H-pyrazol-4-yl)borinic acid is sourced from PubChem (CID 66922965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).