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

C18H23BFN3O2 — CID 171111471

IUPAC4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine
SMILESCCn1nc(-c2ccncc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BFN3O2/c1-6-23-14(11-15(22-23)13-7-9-21-10-8-13)12-16(20)19-24-17(2,3)18(4,5)25-19/h7-12H,6H2,1-5H3
InChIKeyGAUXRGSRSJDNLJ-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.91
Rot. Bonds4

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

4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine (PubChem CID 171111471) has the molecular formula C18H23BFN3O2 and a molecular weight of 343.21 g/mol. Its IUPAC name is 4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine
PubChem CID171111471
Molecular FormulaC18H23BFN3O2
Molecular Weight343.21 g/mol
Exact Mass343.19
IUPAC Name4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine
SMILESCCn1nc(-c2ccncc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BFN3O2/c1-6-23-14(11-15(22-23)13-7-9-21-10-8-13)12-16(20)19-24-17(2,3)18(4,5)25-19/h7-12H,6H2,1-5H3
InChIKeyGAUXRGSRSJDNLJ-UHFFFAOYSA-N
XLogP3.91
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 53.91
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
N-methyl-N-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]pyridin-4-amine
CID 10731117
2-Methyl-2H-indazole-5-boronic acid, pinacol ester
CID 44118253
2-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45786526
2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 53482118
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine?
The IUPAC name of 4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine (CID 171111471) is 4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine?
The canonical SMILES for 4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine is CCn1nc(-c2ccncc2)cc1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine?
The InChIKey is GAUXRGSRSJDNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BFN3O2/c1-6-23-14(11-15(22-23)13-7-9-21-10-8-13)12-16(20)19-24-17(2,3)18(4,5)25-19/h7-12H,6H2,1-5H3.
What are the key properties of 4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine?
4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine has a molecular weight of 343.21 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-ethyl-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-3-yl]pyridine is sourced from PubChem (CID 171111471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).