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

C16H18BN3O2 — CID 66520914

IUPAC4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
SMILESCC1(C)OB(c2cnn(-c3ccc(C#N)cc3)c2)OC1(C)C
InChIInChI=1S/C16H18BN3O2/c1-15(2)16(3,4)22-17(21-15)13-10-19-20(11-13)14-7-5-12(9-18)6-8-14/h5-8,10-11H,1-4H3
InChIKeyZTSAIKWBNYCVCE-UHFFFAOYSA-N
MW295.15 g/mol
LogP2.04
Rot. Bonds2

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

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile (PubChem CID 66520914) has the molecular formula C16H18BN3O2 and a molecular weight of 295.15 g/mol. Its IUPAC name is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
PubChem CID66520914
Molecular FormulaC16H18BN3O2
Molecular Weight295.15 g/mol
Exact Mass295.15
IUPAC Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
SMILESCC1(C)OB(c2cnn(-c3ccc(C#N)cc3)c2)OC1(C)C
InChIInChI=1S/C16H18BN3O2/c1-15(2)16(3,4)22-17(21-15)13-10-19-20(11-13)14-7-5-12(9-18)6-8-14/h5-8,10-11H,1-4H3
InChIKeyZTSAIKWBNYCVCE-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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Related Compounds

1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 56965771
1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66521009
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
CID 86280177
3-(4-pyrazin-2-ylpyrazol-1-yl)benzonitrile;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile
CID 159320432
2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidine
CID 169303747
4-(4-hydroxypyrazol-1-yl)benzonitrile
CID 131539242
1-(4-fluoro-2-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 66521162
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolizine-7-carbonitrile
CID 170986513
[1-(4-cyanophenyl)pyrazol-4-yl]boronic acid
CID 66521545
1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 140824969
1-(2-chloro-4-nitrophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 133053523
9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3-carbonitrile
CID 150721873

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile (CID 66520914) is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile is CC1(C)OB(c2cnn(-c3ccc(C#N)cc3)c2)OC1(C)C.
What is the InChIKey of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile?
The InChIKey is ZTSAIKWBNYCVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BN3O2/c1-15(2)16(3,4)22-17(21-15)13-10-19-20(11-13)14-7-5-12(9-18)6-8-14/h5-8,10-11H,1-4H3.
What are the key properties of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile?
4-[4-(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-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 66520914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).