4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine

C19H25BFN3O2 — CID 171111472

IUPAC4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine
SMILESCC(C)n1nc(-c2ccncc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H25BFN3O2/c1-13(2)24-15(11-16(23-24)14-7-9-22-10-8-14)12-17(21)20-25-18(3,4)19(5,6)26-20/h7-13H,1-6H3
InChIKeyMNZMXEHEWZIRJV-UHFFFAOYSA-N
MW357.24 g/mol
LogP4.47
Rot. Bonds4

About 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine

4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine (PubChem CID 171111472) has the molecular formula C19H25BFN3O2 and a molecular weight of 357.24 g/mol. Its IUPAC name is 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine
PubChem CID171111472
Molecular FormulaC19H25BFN3O2
Molecular Weight357.24 g/mol
Exact Mass357.20
IUPAC Name4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine
SMILESCC(C)n1nc(-c2ccncc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H25BFN3O2/c1-13(2)24-15(11-16(23-24)14-7-9-22-10-8-14)12-17(21)20-25-18(3,4)19(5,6)26-20/h7-13H,1-6H3
InChIKeyMNZMXEHEWZIRJV-UHFFFAOYSA-N
XLogP4.47
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-5-[(1-methyl-3-phenylpyrazol-5-yl)methyl]pyridine
CID 137631806
4-[3-(4-Fluorophenyl)-1-methyl-1h-pyrazol-4-yl]pyridine
CID 22037373
1-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2734771
2-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}pyridine
CID 50978449
N-methyl-N-[(E)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]methanamine
CID 6899954
2-Methyl-2H-indazole-5-boronic acid, pinacol ester
CID 44118253
1-benzyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 129984305
2,3-Dimethyl-4-(1-phenylpyrazol-4-yl)pyridine
CID 70683532
N,N-dimethyl{2-[4-(p-fluorophenyl)-5-(4-pyridyl)-1-pyrazolyl]ethyl}amine
CID 15888328
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine?
The IUPAC name of 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine (CID 171111472) is 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine is CC(C)n1nc(-c2ccncc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine?
The InChIKey is MNZMXEHEWZIRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BFN3O2/c1-13(2)24-15(11-16(23-24)14-7-9-22-10-8-14)12-17(21)20-25-18(3,4)19(5,6)26-20/h7-13H,1-6H3.
What are the key properties of 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine?
4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine has a molecular weight of 357.24 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylpyrazol-3-yl]pyridine is sourced from PubChem (CID 171111472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).