2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile

C19H24BN3O2 — CID 71198973

IUPAC2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile
SMILESCC(C)C1(C)OB(c2cnn(Cc3ccccc3C#N)c2)OC1(C)C
InChIInChI=1S/C19H24BN3O2/c1-14(2)19(5)18(3,4)24-20(25-19)17-11-22-23(13-17)12-16-9-7-6-8-15(16)10-21/h6-9,11,13-14H,12H2,1-5H3
InChIKeyBLVJFBRTQWSAFH-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.74
Rot. Bonds4

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

2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile (PubChem CID 71198973) has the molecular formula C19H24BN3O2 and a molecular weight of 337.23 g/mol. Its IUPAC name is 2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile
PubChem CID71198973
Molecular FormulaC19H24BN3O2
Molecular Weight337.23 g/mol
Exact Mass337.20
IUPAC Name2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile
SMILESCC(C)C1(C)OB(c2cnn(Cc3ccccc3C#N)c2)OC1(C)C
InChIInChI=1S/C19H24BN3O2/c1-14(2)19(5)18(3,4)24-20(25-19)17-11-22-23(13-17)12-16-9-7-6-8-15(16)10-21/h6-9,11,13-14H,12H2,1-5H3
InChIKeyBLVJFBRTQWSAFH-UHFFFAOYSA-N
XLogP2.74
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.74
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-Benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 2734771
1-benzyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 129984305
1-Benzyl-1H-pyrazole-5-boronic acid, pinacol ester
CID 70700949
1-[4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]-1H-pyrazole
CID 71306539
1-Methyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole
CID 89835912
1-[3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzyl]-1H-pyrazole
CID 71306560
1-{[4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1H-pyrazole
CID 71756039
1-((2-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl)-1H-pyrazole
CID 133613568
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 135064093
1-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)-1H-pyrazole
CID 12089522
2-(1H-pyrazol-1-ylmethyl)benzonitrile
CID 28368113
tert-butyl N-[[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]methyl]carbamate
CID 71996897

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile (CID 71198973) is 2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile is CC(C)C1(C)OB(c2cnn(Cc3ccccc3C#N)c2)OC1(C)C.
What is the InChIKey of 2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is BLVJFBRTQWSAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BN3O2/c1-14(2)19(5)18(3,4)24-20(25-19)17-11-22-23(13-17)12-16-9-7-6-8-15(16)10-21/h6-9,11,13-14H,12H2,1-5H3.
What are the key properties of 2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile?
2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 337.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 71198973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).