1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole

C13H21BN2O2 — CID 165465391

IUPAC1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole
SMILESCc1cn(C)nc1/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H21BN2O2/c1-10-9-16(6)15-11(10)7-8-14-17-12(2,3)13(4,5)18-14/h7-9H,1-6H3/b8-7+
InChIKeyKREZEIGBUBPSPA-BQYQJAHWSA-N
MW248.13 g/mol
LogP2.37
Rot. Bonds2

About 1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole

1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole (PubChem CID 165465391) has the molecular formula C13H21BN2O2 and a molecular weight of 248.13 g/mol. Its IUPAC name is 1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole.

Molecular Properties

Compound Name1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole
PubChem CID165465391
Molecular FormulaC13H21BN2O2
Molecular Weight248.13 g/mol
Exact Mass248.17
IUPAC Name1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole
SMILESCc1cn(C)nc1/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H21BN2O2/c1-10-9-16(6)15-11(10)7-8-14-17-12(2,3)13(4,5)18-14/h7-9H,1-6H3/b8-7+
InChIKeyKREZEIGBUBPSPA-BQYQJAHWSA-N
XLogP2.37
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 52.37
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 1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole?
The IUPAC name of 1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole (CID 165465391) is 1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole.
What is the SMILES notation for 1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole?
The canonical SMILES for 1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole is Cc1cn(C)nc1/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole?
The InChIKey is KREZEIGBUBPSPA-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H21BN2O2/c1-10-9-16(6)15-11(10)7-8-14-17-12(2,3)13(4,5)18-14/h7-9H,1-6H3/b8-7+.
What are the key properties of 1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole?
1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole has a molecular weight of 248.13 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazole is sourced from PubChem (CID 165465391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).