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

C17H19BFN3O2 — CID 90104895

IUPAC4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile
SMILESCC1(C)OB(c2cnn(Cc3cc(F)ccc3C#N)c2)OC1(C)C
InChIInChI=1S/C17H19BFN3O2/c1-16(2)17(3,4)24-18(23-16)14-9-21-22(11-14)10-13-7-15(19)6-5-12(13)8-20/h5-7,9,11H,10H2,1-4H3
InChIKeyAWNHLXYKFVQQJJ-UHFFFAOYSA-N
MW327.17 g/mol
LogP2.24
Rot. Bonds3

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

4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile (PubChem CID 90104895) has the molecular formula C17H19BFN3O2 and a molecular weight of 327.17 g/mol. Its IUPAC name is 4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile
PubChem CID90104895
Molecular FormulaC17H19BFN3O2
Molecular Weight327.17 g/mol
Exact Mass327.16
IUPAC Name4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile
SMILESCC1(C)OB(c2cnn(Cc3cc(F)ccc3C#N)c2)OC1(C)C
InChIInChI=1S/C17H19BFN3O2/c1-16(2)17(3,4)24-18(23-16)14-9-21-22(11-14)10-13-7-15(19)6-5-12(13)8-20/h5-7,9,11H,10H2,1-4H3
InChIKeyAWNHLXYKFVQQJJ-UHFFFAOYSA-N
XLogP2.24
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile (CID 90104895) is 4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile is CC1(C)OB(c2cnn(Cc3cc(F)ccc3C#N)c2)OC1(C)C.
What is the InChIKey of 4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile?
The InChIKey is AWNHLXYKFVQQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BFN3O2/c1-16(2)17(3,4)24-18(23-16)14-9-21-22(11-14)10-13-7-15(19)6-5-12(13)8-20/h5-7,9,11H,10H2,1-4H3.
What are the key properties of 4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile?
4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile has a molecular weight of 327.17 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 90104895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).