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

C18H23BFN3O2 — CID 171111529

IUPAC3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methylpyrazol-3-yl]pyridine
SMILESCc1cc(-c2cccnc2)nn1CC=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BFN3O2/c1-13-11-15(14-7-6-9-21-12-14)22-23(13)10-8-16(20)19-24-17(2,3)18(4,5)25-19/h6-9,11-12H,10H2,1-5H3
InChIKeyVGTMERKGRAXYPY-UHFFFAOYSA-N
MW343.21 g/mol
LogP3.74
Rot. Bonds4

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

3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methylpyrazol-3-yl]pyridine (PubChem CID 171111529) has the molecular formula C18H23BFN3O2 and a molecular weight of 343.21 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]-5-methylpyrazol-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]-5-methylpyrazol-3-yl]pyridine
PubChem CID171111529
Molecular FormulaC18H23BFN3O2
Molecular Weight343.21 g/mol
Exact Mass343.19
IUPAC Name3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methylpyrazol-3-yl]pyridine
SMILESCc1cc(-c2cccnc2)nn1CC=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H23BFN3O2/c1-13-11-15(14-7-6-9-21-12-14)22-23(13)10-8-16(20)19-24-17(2,3)18(4,5)25-19/h6-9,11-12H,10H2,1-5H3
InChIKeyVGTMERKGRAXYPY-UHFFFAOYSA-N
XLogP3.74
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 ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-5-methylpyrazol-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]-5-methylpyrazol-3-yl]pyridine (CID 171111529) is 3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methylpyrazol-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]-5-methylpyrazol-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]-5-methylpyrazol-3-yl]pyridine is Cc1cc(-c2cccnc2)nn1CC=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methylpyrazol-3-yl]pyridine?
The InChIKey is VGTMERKGRAXYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BFN3O2/c1-13-11-15(14-7-6-9-21-12-14)22-23(13)10-8-16(20)19-24-17(2,3)18(4,5)25-19/h6-9,11-12H,10H2,1-5H3.
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]-5-methylpyrazol-3-yl]pyridine?
3-[1-[3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]-5-methylpyrazol-3-yl]pyridine has a molecular weight of 343.21 g/mol, XLogP of 3.74, 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]-5-methylpyrazol-3-yl]pyridine is sourced from PubChem (CID 171111529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).