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

C17H21BFN3O2 — CID 171111762

IUPAC4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine
SMILESCC1(C)OB(C(F)=CCn2cc(-c3ccncc3)cn2)OC1(C)C
InChIInChI=1S/C17H21BFN3O2/c1-16(2)17(3,4)24-18(23-16)15(19)7-10-22-12-14(11-21-22)13-5-8-20-9-6-13/h5-9,11-12H,10H2,1-4H3
InChIKeyCGXWKLBHOPFOIV-UHFFFAOYSA-N
MW329.18 g/mol
LogP3.43
Rot. Bonds4

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

4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine (PubChem CID 171111762) has the molecular formula C17H21BFN3O2 and a molecular weight of 329.18 g/mol. Its IUPAC name is 4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine
PubChem CID171111762
Molecular FormulaC17H21BFN3O2
Molecular Weight329.18 g/mol
Exact Mass329.17
IUPAC Name4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine
SMILESCC1(C)OB(C(F)=CCn2cc(-c3ccncc3)cn2)OC1(C)C
InChIInChI=1S/C17H21BFN3O2/c1-16(2)17(3,4)24-18(23-16)15(19)7-10-22-12-14(11-21-22)13-5-8-20-9-6-13/h5-9,11-12H,10H2,1-4H3
InChIKeyCGXWKLBHOPFOIV-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

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
2-(4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)pyridine
CID 66521245
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine?
The IUPAC name of 4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine (CID 171111762) is 4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine.
What is the SMILES notation for 4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine?
The canonical SMILES for 4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine is CC1(C)OB(C(F)=CCn2cc(-c3ccncc3)cn2)OC1(C)C.
What is the InChIKey of 4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine?
The InChIKey is CGXWKLBHOPFOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BFN3O2/c1-16(2)17(3,4)24-18(23-16)15(19)7-10-22-12-14(11-21-22)13-5-8-20-9-6-13/h5-9,11-12H,10H2,1-4H3.
What are the key properties of 4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine?
4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-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 4-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]pyrazol-4-yl]pyridine is sourced from PubChem (CID 171111762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).