5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine

C16H21BFN3O2 — CID 168832004

IUPAC5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine
SMILESCc1nn(-c2ccc(F)nc2)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BFN3O2/c1-10-14(17-22-15(3,4)16(5,6)23-17)11(2)21(20-10)12-7-8-13(18)19-9-12/h7-9H,1-6H3
InChIKeyZHKHTVXNOPBIKL-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.32
Rot. Bonds2

About 5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine

5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine (PubChem CID 168832004) has the molecular formula C16H21BFN3O2 and a molecular weight of 317.17 g/mol. Its IUPAC name is 5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine.

Molecular Properties

Compound Name5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine
PubChem CID168832004
Molecular FormulaC16H21BFN3O2
Molecular Weight317.17 g/mol
Exact Mass317.17
IUPAC Name5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine
SMILESCc1nn(-c2ccc(F)nc2)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BFN3O2/c1-10-14(17-22-15(3,4)16(5,6)23-17)11(2)21(20-10)12-7-8-13(18)19-9-12/h7-9H,1-6H3
InChIKeyZHKHTVXNOPBIKL-UHFFFAOYSA-N
XLogP2.32
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine?
The IUPAC name of 5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine (CID 168832004) is 5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine.
What is the SMILES notation for 5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine?
The canonical SMILES for 5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine is Cc1nn(-c2ccc(F)nc2)c(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine?
The InChIKey is ZHKHTVXNOPBIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BFN3O2/c1-10-14(17-22-15(3,4)16(5,6)23-17)11(2)21(20-10)12-7-8-13(18)19-9-12/h7-9H,1-6H3.
What are the key properties of 5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine?
5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine has a molecular weight of 317.17 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-2-fluoropyridine is sourced from PubChem (CID 168832004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).