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

C32H43B2BrF2N6O4 — CID 159891351

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)-4H-pyrazole
SMILESCC(Br)c1ccc(F)nc1.CC(c1ccc(F)nc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC1(C)OB(C2C=NN=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;5-7H,1-4H3;2-5H,1H3
InChIKeyNUUGPOWPKJKORK-UHFFFAOYSA-N
MW715.26 g/mol
LogP6.52
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)-4H-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)-4H-pyrazole (PubChem CID 159891351) 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)-4H-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)-4H-pyrazole
PubChem CID159891351
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)-4H-pyrazole
SMILESCC(Br)c1ccc(F)nc1.CC(c1ccc(F)nc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC1(C)OB(C2C=NN=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;5-7H,1-4H3;2-5H,1H3
InChIKeyNUUGPOWPKJKORK-UHFFFAOYSA-N
XLogP6.52
TPSA105.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.26
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

2-Fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol--1-yl]ethyl]pyridine
CID 148611595
3-[1-[3-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine
CID 171111761
2-(1-Methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 90182392
3-[[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4,5,5-trimethyl-2-(1-propan-2-ylpyrazol-4-yl)-1,3,2-dioxaborolan-4-yl]methyl]pyrazol-1-ium-1-yl]methyl]pyridine
CID 123311891
3-(1-Benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine
CID 160619624
3-(2-Methylpyrazol-3-yl)pyridine;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160784934
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
3-[1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine
CID 163216441

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)-4H-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)-4H-pyrazole (CID 159891351) 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)-4H-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)-4H-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)-4H-pyrazole is CC(Br)c1ccc(F)nc1.CC(c1ccc(F)nc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.CC1(C)OB(C2C=NN=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)-4H-pyrazole?
The InChIKey is NUUGPOWPKJKORK-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;5-7H,1-4H3;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)-4H-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)-4H-pyrazole has a molecular weight of 715.26 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 10 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)-4H-pyrazole is sourced from PubChem (CID 159891351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).