5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C32H43B2BrF2N6O4 — CID 161480489

IUPAC5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC(Br)c1ccc(F)nc1.CC(c1ccc(F)nc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC1(C)OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C16H21BFN3O2.C9H15BN2O2.C7H7BrFN/c1-11(12-6-7-14(18)19-8-12)21-10-13(9-20-21)17-22-15(2,3)16(4,5)23-17;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-5(8)6-2-3-7(9)10-4-6/h6-11H,1-5H3;5-6H,1-4H3,(H,11,12);2-5H,1H3
InChIKeyWEHHGAZUSNWSPA-UHFFFAOYSA-N
MW715.26 g/mol
LogP5.71
Rot. Bonds5

About 5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 161480489) has the molecular formula C32H43B2BrF2N6O4 and a molecular weight of 715.26 g/mol. Its IUPAC name is 5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID161480489
Molecular FormulaC32H43B2BrF2N6O4
Molecular Weight715.26 g/mol
Exact Mass714.27
IUPAC Name5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC(Br)c1ccc(F)nc1.CC(c1ccc(F)nc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC1(C)OB(c2cn[nH]c2)OC1(C)C
InChIInChI=1S/C16H21BFN3O2.C9H15BN2O2.C7H7BrFN/c1-11(12-6-7-14(18)19-8-12)21-10-13(9-20-21)17-22-15(2,3)16(4,5)23-17;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-5(8)6-2-3-7(9)10-4-6/h6-11H,1-5H3;5-6H,1-4H3,(H,11,12);2-5H,1H3
InChIKeyWEHHGAZUSNWSPA-UHFFFAOYSA-N
XLogP5.71
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.26
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole with MolForge

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Related Compounds

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 157182856
1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 158490940
2-(bromomethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
CID 158907001
5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-pyrazole
CID 159891351

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 161480489) is 5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC(Br)c1ccc(F)nc1.CC(c1ccc(F)nc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.
What is the InChIKey of 5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is WEHHGAZUSNWSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFN3O2.C9H15BN2O2.C7H7BrFN/c1-11(12-6-7-14(18)19-8-12)21-10-13(9-20-21)17-22-15(2,3)16(4,5)23-17;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-5(8)6-2-3-7(9)10-4-6/h6-11H,1-5H3;5-6H,1-4H3,(H,11,12);2-5H,1H3.
What are the key properties of 5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 715.26 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethyl)-2-fluoropyridine;2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 161480489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).