1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C17H23BN2O2 — CID 70929327

IUPAC1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C17H23BN2O2/c1-16(2)17(3,4)22-18(21-16)15-12-19-20(13-15)11-10-14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3
InChIKeyVOPQITQFXGFWRP-UHFFFAOYSA-N
MW298.19 g/mol
LogP2.42
Rot. Bonds4

About 1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 70929327) has the molecular formula C17H23BN2O2 and a molecular weight of 298.19 g/mol. Its IUPAC name is 1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID70929327
Molecular FormulaC17H23BN2O2
Molecular Weight298.19 g/mol
Exact Mass298.19
IUPAC Name1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C17H23BN2O2/c1-16(2)17(3,4)22-18(21-16)15-12-19-20(13-15)11-10-14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3
InChIKeyVOPQITQFXGFWRP-UHFFFAOYSA-N
XLogP2.42
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 52.42
H-Bond Donors ≤ 50
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 1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 70929327) is 1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(CCc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is VOPQITQFXGFWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O2/c1-16(2)17(3,4)22-18(21-16)15-12-19-20(13-15)11-10-14-8-6-5-7-9-14/h5-9,12-13H,10-11H2,1-4H3.
What are the key properties of 1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 298.19 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 70929327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).