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

C14H25BN2O3 — CID 58004614

IUPAC1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOCCn1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C14H25BN2O3/c1-10-12(11(2)17(16-10)8-9-18-7)15-19-13(3,4)14(5,6)20-15/h8-9H2,1-7H3
InChIKeyLTQJJMKARMAXCA-UHFFFAOYSA-N
MW280.18 g/mol
LogP1.45
Rot. Bonds4

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

1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 58004614) has the molecular formula C14H25BN2O3 and a molecular weight of 280.18 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID58004614
Molecular FormulaC14H25BN2O3
Molecular Weight280.18 g/mol
Exact Mass280.20
IUPAC Name1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOCCn1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C14H25BN2O3/c1-10-12(11(2)17(16-10)8-9-18-7)15-19-13(3,4)14(5,6)20-15/h8-9H2,1-7H3
InChIKeyLTQJJMKARMAXCA-UHFFFAOYSA-N
XLogP1.45
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.18
LogP ≤ 51.45
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-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 58004614) is 1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is COCCn1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is LTQJJMKARMAXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BN2O3/c1-10-12(11(2)17(16-10)8-9-18-7)15-19-13(3,4)14(5,6)20-15/h8-9H2,1-7H3.
What are the key properties of 1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 280.18 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 58004614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).