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

C15H25BN2O3 — CID 59231695

IUPAC1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CC3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C15H25BN2O3/c1-14(2)15(3,4)21-16(20-14)13-9-17-18(11-13)10-12-5-7-19-8-6-12/h9,11-12H,5-8,10H2,1-4H3
InChIKeyOMRFOTIFDZORHU-UHFFFAOYSA-N
MW292.19 g/mol
LogP1.61
Rot. Bonds3

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

1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 59231695) has the molecular formula C15H25BN2O3 and a molecular weight of 292.19 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID59231695
Molecular FormulaC15H25BN2O3
Molecular Weight292.19 g/mol
Exact Mass292.20
IUPAC Name1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CC3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C15H25BN2O3/c1-14(2)15(3,4)21-16(20-14)13-9-17-18(11-13)10-12-5-7-19-8-6-12/h9,11-12H,5-8,10H2,1-4H3
InChIKeyOMRFOTIFDZORHU-UHFFFAOYSA-N
XLogP1.61
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 51.61
H-Bond Donors ≤ 50
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 1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 59231695) is 1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(CC3CCOCC3)c2)OC1(C)C.
What is the InChIKey of 1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is OMRFOTIFDZORHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O3/c1-14(2)15(3,4)21-16(20-14)13-9-17-18(11-13)10-12-5-7-19-8-6-12/h9,11-12H,5-8,10H2,1-4H3.
What are the key properties of 1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 292.19 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 59231695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).