3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole

C13H16BFN2O2 — CID 154727807

IUPAC3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
SMILESCC1(C)OB(c2cccc3c(F)[nH]nc23)OC1(C)C
InChIInChI=1S/C13H16BFN2O2/c1-12(2)13(3,4)19-14(18-12)9-7-5-6-8-10(9)16-17-11(8)15/h5-7H,1-4H3,(H,16,17)
InChIKeyRQUMEAKJHQWGHJ-UHFFFAOYSA-N
MW262.09 g/mol
LogP2.00
Rot. Bonds1

About 3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole

3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole (PubChem CID 154727807) has the molecular formula C13H16BFN2O2 and a molecular weight of 262.09 g/mol. Its IUPAC name is 3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole.

Molecular Properties

Compound Name3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
PubChem CID154727807
Molecular FormulaC13H16BFN2O2
Molecular Weight262.09 g/mol
Exact Mass262.13
IUPAC Name3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
SMILESCC1(C)OB(c2cccc3c(F)[nH]nc23)OC1(C)C
InChIInChI=1S/C13H16BFN2O2/c1-12(2)13(3,4)19-14(18-12)9-7-5-6-8-10(9)16-17-11(8)15/h5-7H,1-4H3,(H,16,17)
InChIKeyRQUMEAKJHQWGHJ-UHFFFAOYSA-N
XLogP2.00
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole?
The IUPAC name of 3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole (CID 154727807) is 3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole.
What is the SMILES notation for 3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole?
The canonical SMILES for 3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole is CC1(C)OB(c2cccc3c(F)[nH]nc23)OC1(C)C.
What is the InChIKey of 3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole?
The InChIKey is RQUMEAKJHQWGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BFN2O2/c1-12(2)13(3,4)19-14(18-12)9-7-5-6-8-10(9)16-17-11(8)15/h5-7H,1-4H3,(H,16,17).
What are the key properties of 3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole?
3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole has a molecular weight of 262.09 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole is sourced from PubChem (CID 154727807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).