[3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid

C10H17BN2O3 — CID 46739712

IUPAC[3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid
SMILESCc1nn(C2CCCCO2)c(C)c1B(O)O
InChIInChI=1S/C10H17BN2O3/c1-7-10(11(14)15)8(2)13(12-7)9-5-3-4-6-16-9/h9,14-15H,3-6H2,1-2H3
InChIKeyYOFFBMDCMBAWSH-UHFFFAOYSA-N
MW224.07 g/mol
LogP-0.12
Rot. Bonds2

About [3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid

[3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid (PubChem CID 46739712) has the molecular formula C10H17BN2O3 and a molecular weight of 224.07 g/mol. Its IUPAC name is [3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid
PubChem CID46739712
Molecular FormulaC10H17BN2O3
Molecular Weight224.07 g/mol
Exact Mass224.13
IUPAC Name[3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid
SMILESCc1nn(C2CCCCO2)c(C)c1B(O)O
InChIInChI=1S/C10H17BN2O3/c1-7-10(11(14)15)8(2)13(12-7)9-5-3-4-6-16-9/h9,14-15H,3-6H2,1-2H3
InChIKeyYOFFBMDCMBAWSH-UHFFFAOYSA-N
XLogP-0.12
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.07
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid?
The IUPAC name of [3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid (CID 46739712) is [3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid is Cc1nn(C2CCCCO2)c(C)c1B(O)O.
What is the InChIKey of [3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid?
The InChIKey is YOFFBMDCMBAWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O3/c1-7-10(11(14)15)8(2)13(12-7)9-5-3-4-6-16-9/h9,14-15H,3-6H2,1-2H3.
What are the key properties of [3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid?
[3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid has a molecular weight of 224.07 g/mol, XLogP of -0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-1-(oxan-2-yl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 46739712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).