2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine

C16H21BFN3O2 — CID 148611595

IUPAC2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine
SMILESCC(c1ccc(F)nc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C16H21BFN3O2/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/h6-11H,1-5H3
InChIKeyNEMDGNMMAUWGAE-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.33
Rot. Bonds3

About 2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine

2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine (PubChem CID 148611595) has the molecular formula C16H21BFN3O2 and a molecular weight of 317.17 g/mol. Its IUPAC name is 2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine.

Molecular Properties

Compound Name2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine
PubChem CID148611595
Molecular FormulaC16H21BFN3O2
Molecular Weight317.17 g/mol
Exact Mass317.17
IUPAC Name2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine
SMILESCC(c1ccc(F)nc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C16H21BFN3O2/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/h6-11H,1-5H3
InChIKeyNEMDGNMMAUWGAE-UHFFFAOYSA-N
XLogP2.33
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2734771
1-benzyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 129984305
1-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
CID 4961249
1-(4-Pyridinomethyl)pyrazole-4-boronic acid pinacol ester
CID 17749926
1-(Pyridin-2-ylmethyl)-1H-pyrazole-4-boronic acid, pinacol ester
CID 17999186
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 56965771
1-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 58072367
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 58385948
3-(1H-pyrazol-1-yl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 66521250
4-(4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)pyridine
CID 66521283
1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 66521413
1-(4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole
CID 67249134

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine?
The IUPAC name of 2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine (CID 148611595) is 2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine.
What is the SMILES notation for 2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine?
The canonical SMILES for 2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine is CC(c1ccc(F)nc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine?
The InChIKey is NEMDGNMMAUWGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFN3O2/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/h6-11H,1-5H3.
What are the key properties of 2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine?
2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine has a molecular weight of 317.17 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine is sourced from PubChem (CID 148611595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).