1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C16H21BN2O2 — CID 154832482

IUPAC1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1ccccc1-n1nccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BN2O2/c1-12-8-6-7-9-13(12)19-14(10-11-18-19)17-20-15(2,3)16(4,5)21-17/h6-11H,1-5H3
InChIKeyIBJRXQUPHOAIRT-UHFFFAOYSA-N
MW284.17 g/mol
LogP2.48
Rot. Bonds2

About 1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 154832482) has the molecular formula C16H21BN2O2 and a molecular weight of 284.17 g/mol. Its IUPAC name is 1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID154832482
Molecular FormulaC16H21BN2O2
Molecular Weight284.17 g/mol
Exact Mass284.17
IUPAC Name1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1ccccc1-n1nccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H21BN2O2/c1-12-8-6-7-9-13(12)19-14(10-11-18-19)17-20-15(2,3)16(4,5)21-17/h6-11H,1-5H3
InChIKeyIBJRXQUPHOAIRT-UHFFFAOYSA-N
XLogP2.48
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 154832482) is 1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1ccccc1-n1nccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is IBJRXQUPHOAIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O2/c1-12-8-6-7-9-13(12)19-14(10-11-18-19)17-20-15(2,3)16(4,5)21-17/h6-11H,1-5H3.
What are the key properties of 1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 284.17 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 154832482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).