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

C17H21BFN3O2 — CID 171111528

IUPAC3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine
SMILESCC1(C)OB(C(F)=CCn2ccc(-c3cccnc3)n2)OC1(C)C
InChIInChI=1S/C17H21BFN3O2/c1-16(2)17(3,4)24-18(23-16)15(19)8-11-22-10-7-14(21-22)13-6-5-9-20-12-13/h5-10,12H,11H2,1-4H3
InChIKeyGYDLZBFVBCOVOQ-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.43
Rot. Bonds4

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

3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine (PubChem CID 171111528) has the molecular formula C17H21BFN3O2 and a molecular weight of 329.18 g/mol. Its IUPAC name is 3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine
PubChem CID171111528
Molecular FormulaC17H21BFN3O2
Molecular Weight329.18 g/mol
Exact Mass329.17
IUPAC Name3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine
SMILESCC1(C)OB(C(F)=CCn2ccc(-c3cccnc3)n2)OC1(C)C
InChIInChI=1S/C17H21BFN3O2/c1-16(2)17(3,4)24-18(23-16)15(19)8-11-22-10-7-14(21-22)13-6-5-9-20-12-13/h5-10,12H,11H2,1-4H3
InChIKeyGYDLZBFVBCOVOQ-UHFFFAOYSA-N
XLogP3.43
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 53.43
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 3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine?
The IUPAC name of 3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine (CID 171111528) is 3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine.
What is the SMILES notation for 3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine?
The canonical SMILES for 3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine is CC1(C)OB(C(F)=CCn2ccc(-c3cccnc3)n2)OC1(C)C.
What is the InChIKey of 3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine?
The InChIKey is GYDLZBFVBCOVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFN3O2/c1-16(2)17(3,4)24-18(23-16)15(19)8-11-22-10-7-14(21-22)13-6-5-9-20-12-13/h5-10,12H,11H2,1-4H3.
What are the key properties of 3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine?
3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine has a molecular weight of 329.18 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-3-yl]pyridine is sourced from PubChem (CID 171111528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).