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

C14H23BN2O3 — CID 90000953

IUPAC3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cc(C3CCCCO3)n[nH]2)OC1(C)C
InChIInChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)12-9-10(16-17-12)11-7-5-6-8-18-11/h9,11H,5-8H2,1-4H3,(H,16,17)
InChIKeyWWGZCXMRSKTPHG-UHFFFAOYSA-N
MW278.16 g/mol
LogP1.95
Rot. Bonds2

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

3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 90000953) has the molecular formula C14H23BN2O3 and a molecular weight of 278.16 g/mol. Its IUPAC name is 3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
PubChem CID90000953
Molecular FormulaC14H23BN2O3
Molecular Weight278.16 g/mol
Exact Mass278.18
IUPAC Name3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
SMILESCC1(C)OB(c2cc(C3CCCCO3)n[nH]2)OC1(C)C
InChIInChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)12-9-10(16-17-12)11-7-5-6-8-18-11/h9,11H,5-8H2,1-4H3,(H,16,17)
InChIKeyWWGZCXMRSKTPHG-UHFFFAOYSA-N
XLogP1.95
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 51.95
H-Bond Donors ≤ 51
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 3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The IUPAC name of 3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 90000953) is 3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.
What is the SMILES notation for 3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The canonical SMILES for 3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cc(C3CCCCO3)n[nH]2)OC1(C)C.
What is the InChIKey of 3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
The InChIKey is WWGZCXMRSKTPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)12-9-10(16-17-12)11-7-5-6-8-18-11/h9,11H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?
3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 278.16 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 90000953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).