4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile

C16H18BN3O2 — CID 86280177

IUPAC4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
SMILESCC1(C)OB(c2ccn(-c3ccc(C#N)cc3)n2)OC1(C)C
InChIInChI=1S/C16H18BN3O2/c1-15(2)16(3,4)22-17(21-15)14-9-10-20(19-14)13-7-5-12(11-18)6-8-13/h5-10H,1-4H3
InChIKeyQGXWODBDYVRGPJ-UHFFFAOYSA-N
MW295.15 g/mol
LogP2.04
Rot. Bonds2

About 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile

4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile (PubChem CID 86280177) has the molecular formula C16H18BN3O2 and a molecular weight of 295.15 g/mol. Its IUPAC name is 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
PubChem CID86280177
Molecular FormulaC16H18BN3O2
Molecular Weight295.15 g/mol
Exact Mass295.15
IUPAC Name4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
SMILESCC1(C)OB(c2ccn(-c3ccc(C#N)cc3)n2)OC1(C)C
InChIInChI=1S/C16H18BN3O2/c1-15(2)16(3,4)22-17(21-15)14-9-10-20(19-14)13-7-5-12(11-18)6-8-13/h5-10H,1-4H3
InChIKeyQGXWODBDYVRGPJ-UHFFFAOYSA-N
XLogP2.04
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.15
LogP ≤ 52.04
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 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile (CID 86280177) is 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile is CC1(C)OB(c2ccn(-c3ccc(C#N)cc3)n2)OC1(C)C.
What is the InChIKey of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile?
The InChIKey is QGXWODBDYVRGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BN3O2/c1-15(2)16(3,4)22-17(21-15)14-9-10-20(19-14)13-7-5-12(11-18)6-8-13/h5-10H,1-4H3.
What are the key properties of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile?
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile has a molecular weight of 295.15 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 86280177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).