1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C19H22BN3O2 — CID 140798204

IUPAC1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1
InChIInChI=1S/C19H22BN3O2/c1-13-7-6-8-17(22-13)23-16-11-15(10-9-14(16)12-21-23)20-24-18(2,3)19(4,5)25-20/h6-12H,1-5H3
InChIKeyAQUVLZOYRLOUMB-UHFFFAOYSA-N
MW335.22 g/mol
LogP3.03
Rot. Bonds2

About 1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 140798204) has the molecular formula C19H22BN3O2 and a molecular weight of 335.22 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID140798204
Molecular FormulaC19H22BN3O2
Molecular Weight335.22 g/mol
Exact Mass335.18
IUPAC Name1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1
InChIInChI=1S/C19H22BN3O2/c1-13-7-6-8-17(22-13)23-16-11-15(10-9-14(16)12-21-23)20-24-18(2,3)19(4,5)25-20/h6-12H,1-5H3
InChIKeyAQUVLZOYRLOUMB-UHFFFAOYSA-N
XLogP3.03
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 53.03
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 1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 140798204) is 1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cc1cccc(-n2ncc3ccc(B4OC(C)(C)C(C)(C)O4)cc32)n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is AQUVLZOYRLOUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O2/c1-13-7-6-8-17(22-13)23-16-11-15(10-9-14(16)12-21-23)20-24-18(2,3)19(4,5)25-20/h6-12H,1-5H3.
What are the key properties of 1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 335.22 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 140798204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).