2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole

C12H23BN2O3 — CID 90288479

IUPAC2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole
SMILESCOCCN1C=C(B2OC(C)(C)C(C)(C)O2)CN1
InChIInChI=1S/C12H23BN2O3/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5/h9,14H,6-8H2,1-5H3
InChIKeyOTMXYDWMOZBIME-UHFFFAOYSA-N
MW254.14 g/mol
LogP0.97
Rot. Bonds4

About 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole

2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole (PubChem CID 90288479) has the molecular formula C12H23BN2O3 and a molecular weight of 254.14 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole.

Molecular Properties

Compound Name2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole
PubChem CID90288479
Molecular FormulaC12H23BN2O3
Molecular Weight254.14 g/mol
Exact Mass254.18
IUPAC Name2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole
SMILESCOCCN1C=C(B2OC(C)(C)C(C)(C)O2)CN1
InChIInChI=1S/C12H23BN2O3/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5/h9,14H,6-8H2,1-5H3
InChIKeyOTMXYDWMOZBIME-UHFFFAOYSA-N
XLogP0.97
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole?
The IUPAC name of 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole (CID 90288479) is 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole.
What is the SMILES notation for 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole?
The canonical SMILES for 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole is COCCN1C=C(B2OC(C)(C)C(C)(C)O2)CN1.
What is the InChIKey of 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole?
The InChIKey is OTMXYDWMOZBIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BN2O3/c1-11(2)12(3,4)18-13(17-11)10-8-14-15(9-10)6-7-16-5/h9,14H,6-8H2,1-5H3.
What are the key properties of 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole?
2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole has a molecular weight of 254.14 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole is sourced from PubChem (CID 90288479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).