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

C13H25BN2O3 — CID 70649180

IUPAC2-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole
SMILESCCOC(C)N1C=C(B2OC(C)(C)C(C)(C)O2)CN1
InChIInChI=1S/C13H25BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h9-10,15H,7-8H2,1-6H3
InChIKeyKSHGIZDZOCOMHX-UHFFFAOYSA-N
MW268.17 g/mol
LogP1.70
Rot. Bonds4

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

2-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole (PubChem CID 70649180) has the molecular formula C13H25BN2O3 and a molecular weight of 268.17 g/mol. Its IUPAC name is 2-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole.

Molecular Properties

Compound Name2-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole
PubChem CID70649180
Molecular FormulaC13H25BN2O3
Molecular Weight268.17 g/mol
Exact Mass268.20
IUPAC Name2-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole
SMILESCCOC(C)N1C=C(B2OC(C)(C)C(C)(C)O2)CN1
InChIInChI=1S/C13H25BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h9-10,15H,7-8H2,1-6H3
InChIKeyKSHGIZDZOCOMHX-UHFFFAOYSA-N
XLogP1.70
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.17
LogP ≤ 51.70
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-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole?
The IUPAC name of 2-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole (CID 70649180) is 2-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole.
What is the SMILES notation for 2-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole?
The canonical SMILES for 2-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole is CCOC(C)N1C=C(B2OC(C)(C)C(C)(C)O2)CN1.
What is the InChIKey of 2-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole?
The InChIKey is KSHGIZDZOCOMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BN2O3/c1-7-17-10(2)16-9-11(8-15-16)14-18-12(3,4)13(5,6)19-14/h9-10,15H,7-8H2,1-6H3.
What are the key properties of 2-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole?
2-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole has a molecular weight of 268.17 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,5-dihydropyrazole is sourced from PubChem (CID 70649180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).