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

C20H21BN4O2 — CID 140798276

IUPAC2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile
SMILESCc1cccc(-n2cc3c(C#N)cc(B4OC(C)(C)C(C)(C)O4)cc3n2)n1
InChIInChI=1S/C20H21BN4O2/c1-13-7-6-8-18(23-13)25-12-16-14(11-22)9-15(10-17(16)24-25)21-26-19(2,3)20(4,5)27-21/h6-10,12H,1-5H3
InChIKeyHIQJXSNAXNLDQS-UHFFFAOYSA-N
MW360.23 g/mol
LogP2.90
Rot. Bonds2

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

2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile (PubChem CID 140798276) has the molecular formula C20H21BN4O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is 2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile.

Molecular Properties

Compound Name2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile
PubChem CID140798276
Molecular FormulaC20H21BN4O2
Molecular Weight360.23 g/mol
Exact Mass360.18
IUPAC Name2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile
SMILESCc1cccc(-n2cc3c(C#N)cc(B4OC(C)(C)C(C)(C)O4)cc3n2)n1
InChIInChI=1S/C20H21BN4O2/c1-13-7-6-8-18(23-13)25-12-16-14(11-22)9-15(10-17(16)24-25)21-26-19(2,3)20(4,5)27-21/h6-10,12H,1-5H3
InChIKeyHIQJXSNAXNLDQS-UHFFFAOYSA-N
XLogP2.90
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile?
The IUPAC name of 2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile (CID 140798276) is 2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile.
What is the SMILES notation for 2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile?
The canonical SMILES for 2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile is Cc1cccc(-n2cc3c(C#N)cc(B4OC(C)(C)C(C)(C)O4)cc3n2)n1.
What is the InChIKey of 2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile?
The InChIKey is HIQJXSNAXNLDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BN4O2/c1-13-7-6-8-18(23-13)25-12-16-14(11-22)9-15(10-17(16)24-25)21-26-19(2,3)20(4,5)27-21/h6-10,12H,1-5H3.
What are the key properties of 2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile?
2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile has a molecular weight of 360.23 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-4-carbonitrile is sourced from PubChem (CID 140798276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).