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

C16H21BFN3O2 — CID 175064021

IUPAC4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
SMILESCc1nn(Cc2cc(F)ccn2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BFN3O2/c1-11-14(17-22-15(2,3)16(4,5)23-17)10-21(20-11)9-13-8-12(18)6-7-19-13/h6-8,10H,9H2,1-5H3
InChIKeyNOWKQLAGEYYFDR-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.07
Rot. Bonds3

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

4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine (PubChem CID 175064021) has the molecular formula C16H21BFN3O2 and a molecular weight of 317.17 g/mol. Its IUPAC name is 4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
PubChem CID175064021
Molecular FormulaC16H21BFN3O2
Molecular Weight317.17 g/mol
Exact Mass317.17
IUPAC Name4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine
SMILESCc1nn(Cc2cc(F)ccn2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BFN3O2/c1-11-14(17-22-15(2,3)16(4,5)23-17)10-21(20-11)9-13-8-12(18)6-7-19-13/h6-8,10H,9H2,1-5H3
InChIKeyNOWKQLAGEYYFDR-UHFFFAOYSA-N
XLogP2.07
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.07
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 4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine?
The IUPAC name of 4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine (CID 175064021) is 4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine.
What is the SMILES notation for 4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine?
The canonical SMILES for 4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine is Cc1nn(Cc2cc(F)ccn2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine?
The InChIKey is NOWKQLAGEYYFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFN3O2/c1-11-14(17-22-15(2,3)16(4,5)23-17)10-21(20-11)9-13-8-12(18)6-7-19-13/h6-8,10H,9H2,1-5H3.
What are the key properties of 4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine?
4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine has a molecular weight of 317.17 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 175064021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).