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

C14H23BN2O3 — CID 59402346

IUPAC1-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CC3CCCO3)c2)OC1(C)C
InChIInChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-16-17(9-11)10-12-6-5-7-18-12/h8-9,12H,5-7,10H2,1-4H3
InChIKeyTYOCDJUGXRLNGX-UHFFFAOYSA-N
MW278.16 g/mol
LogP1.36
Rot. Bonds3

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

1-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 59402346) has the molecular formula C14H23BN2O3 and a molecular weight of 278.16 g/mol. Its IUPAC name is 1-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID59402346
Molecular FormulaC14H23BN2O3
Molecular Weight278.16 g/mol
Exact Mass278.18
IUPAC Name1-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC1(C)OB(c2cnn(CC3CCCO3)c2)OC1(C)C
InChIInChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-16-17(9-11)10-12-6-5-7-18-12/h8-9,12H,5-7,10H2,1-4H3
InChIKeyTYOCDJUGXRLNGX-UHFFFAOYSA-N
XLogP1.36
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 51.36
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-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 59402346) is 1-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC1(C)OB(c2cnn(CC3CCCO3)c2)OC1(C)C.
What is the InChIKey of 1-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is TYOCDJUGXRLNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-16-17(9-11)10-12-6-5-7-18-12/h8-9,12H,5-7,10H2,1-4H3.
What are the key properties of 1-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 278.16 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-2-ylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 59402346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).