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

C15H18BFN2O2 — CID 119031583

IUPAC5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(-c3ccccc3)c2F)OC1(C)C
InChIInChI=1S/C15H18BFN2O2/c1-14(2)15(3,4)21-16(20-14)12-10-18-19(13(12)17)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyHKFKTWMBRFLERN-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.31
Rot. Bonds2

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

5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 119031583) has the molecular formula C15H18BFN2O2 and a molecular weight of 288.13 g/mol. Its IUPAC name is 5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID119031583
Molecular FormulaC15H18BFN2O2
Molecular Weight288.13 g/mol
Exact Mass288.14
IUPAC Name5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(-c3ccccc3)c2F)OC1(C)C
InChIInChI=1S/C15H18BFN2O2/c1-14(2)15(3,4)21-16(20-14)12-10-18-19(13(12)17)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyHKFKTWMBRFLERN-UHFFFAOYSA-N
XLogP2.31
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.31
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 5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 119031583) is 5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(-c3ccccc3)c2F)OC1(C)C.
What is the InChIKey of 5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is HKFKTWMBRFLERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BFN2O2/c1-14(2)15(3,4)21-16(20-14)12-10-18-19(13(12)17)11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of 5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 288.13 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 119031583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).