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

C15H18BFN2O2 — CID 75486636

IUPAC5-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2-c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C15H18BFN2O2/c1-14(2)15(3,4)21-16(20-14)12-9-18-19-13(12)10-5-7-11(17)8-6-10/h5-9H,1-4H3,(H,18,19)
InChIKeyCEUBDDLZUQGTKD-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.52
Rot. Bonds2

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

5-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 75486636) has the molecular formula C15H18BFN2O2 and a molecular weight of 288.13 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID75486636
Molecular FormulaC15H18BFN2O2
Molecular Weight288.13 g/mol
Exact Mass288.14
IUPAC Name5-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cn[nH]c2-c2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C15H18BFN2O2/c1-14(2)15(3,4)21-16(20-14)12-9-18-19-13(12)10-5-7-11(17)8-6-10/h5-9H,1-4H3,(H,18,19)
InChIKeyCEUBDDLZUQGTKD-UHFFFAOYSA-N
XLogP2.52
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 5-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 75486636) is 5-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 5-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 5-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2-c2ccc(F)cc2)OC1(C)C.
What is the InChIKey of 5-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is CEUBDDLZUQGTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BFN2O2/c1-14(2)15(3,4)21-16(20-14)12-9-18-19-13(12)10-5-7-11(17)8-6-10/h5-9H,1-4H3,(H,18,19).
What are the key properties of 5-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
5-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 288.13 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 75486636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).