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

C15H23BN2O2 — CID 91148375

IUPAC1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC=CC(=CC)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H23BN2O2/c1-7-12(8-2)10-18-11-13(9-17-18)16-19-14(3,4)15(5,6)20-16/h7-9,11H,1,10H2,2-6H3
InChIKeyCSSLUIYETKRKSE-UHFFFAOYSA-N
MW274.17 g/mol
LogP2.31
Rot. Bonds4

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

1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 91148375) has the molecular formula C15H23BN2O2 and a molecular weight of 274.17 g/mol. Its IUPAC name is 1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID91148375
Molecular FormulaC15H23BN2O2
Molecular Weight274.17 g/mol
Exact Mass274.19
IUPAC Name1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC=CC(=CC)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H23BN2O2/c1-7-12(8-2)10-18-11-13(9-17-18)16-19-14(3,4)15(5,6)20-16/h7-9,11H,1,10H2,2-6H3
InChIKeyCSSLUIYETKRKSE-UHFFFAOYSA-N
XLogP2.31
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.17
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164531176
1-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 53407213
1-(cuban-1-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 155487369
1-(3,3-difluoro-2,2-dimethylbutyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142510572
1-[(4-ethylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 166001467
1-[(E)-3-phenylprop-2-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 122240505
1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine
CID 59320389
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 122241007

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 91148375) is 1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C=CC(=CC)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is CSSLUIYETKRKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BN2O2/c1-7-12(8-2)10-18-11-13(9-17-18)16-19-14(3,4)15(5,6)20-16/h7-9,11H,1,10H2,2-6H3.
What are the key properties of 1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 274.17 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenylbut-2-enyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 91148375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).