2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C17H20BN3O2 — CID 153498763

IUPAC2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCn1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2C#N)cn1
InChIInChI=1S/C17H20BN3O2/c1-16(2)17(3,4)23-18(22-16)15-8-6-7-13(14(15)9-19)12-10-20-21(5)11-12/h6-8,10-11H,1-5H3
InChIKeyIEVBPQNBCYXLAP-UHFFFAOYSA-N
MW309.18 g/mol
LogP2.26
Rot. Bonds2

About 2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 153498763) has the molecular formula C17H20BN3O2 and a molecular weight of 309.18 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID153498763
Molecular FormulaC17H20BN3O2
Molecular Weight309.18 g/mol
Exact Mass309.16
IUPAC Name2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCn1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2C#N)cn1
InChIInChI=1S/C17H20BN3O2/c1-16(2)17(3,4)23-18(22-16)15-8-6-7-13(14(15)9-19)12-10-20-21(5)11-12/h6-8,10-11H,1-5H3
InChIKeyIEVBPQNBCYXLAP-UHFFFAOYSA-N
XLogP2.26
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.18
LogP ≤ 52.26
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 2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 153498763) is 2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is Cn1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2C#N)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is IEVBPQNBCYXLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BN3O2/c1-16(2)17(3,4)23-18(22-16)15-8-6-7-13(14(15)9-19)12-10-20-21(5)11-12/h6-8,10-11H,1-5H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 309.18 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 153498763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).