5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine

C13H18BN3O2 — CID 57356919

IUPAC5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine
SMILESCC1(C)OB(c2ccc3[nH]nc(N)c3c2)OC1(C)C
InChIInChI=1S/C13H18BN3O2/c1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)11(15)17-16-10/h5-7H,1-4H3,(H3,15,16,17)
InChIKeyIVUMUNXPWHOTHY-UHFFFAOYSA-N
MW259.12 g/mol
LogP1.44
Rot. Bonds1

About 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine (PubChem CID 57356919) has the molecular formula C13H18BN3O2 and a molecular weight of 259.12 g/mol. Its IUPAC name is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine.

Molecular Properties

Compound Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine
PubChem CID57356919
Molecular FormulaC13H18BN3O2
Molecular Weight259.12 g/mol
Exact Mass259.15
IUPAC Name5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine
SMILESCC1(C)OB(c2ccc3[nH]nc(N)c3c2)OC1(C)C
InChIInChI=1S/C13H18BN3O2/c1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)11(15)17-16-10/h5-7H,1-4H3,(H3,15,16,17)
InChIKeyIVUMUNXPWHOTHY-UHFFFAOYSA-N
XLogP1.44
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine?
The IUPAC name of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine (CID 57356919) is 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine.
What is the SMILES notation for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine?
The canonical SMILES for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine is CC1(C)OB(c2ccc3[nH]nc(N)c3c2)OC1(C)C.
What is the InChIKey of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine?
The InChIKey is IVUMUNXPWHOTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN3O2/c1-12(2)13(3,4)19-14(18-12)8-5-6-10-9(7-8)11(15)17-16-10/h5-7H,1-4H3,(H3,15,16,17).
What are the key properties of 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine?
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine has a molecular weight of 259.12 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazol-3-amine is sourced from PubChem (CID 57356919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).