1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole

C18H25BN2O3 — CID 131745634

IUPAC1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCOCCn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1
InChIInChI=1S/C18H25BN2O3/c1-17(2)18(3,4)24-19(23-17)16-8-6-14(7-9-16)15-12-20-21(13-15)10-11-22-5/h6-9,12-13H,10-11H2,1-5H3
InChIKeyYAHFGMJRTQDWLX-UHFFFAOYSA-N
MW328.22 g/mol
LogP2.50
Rot. Bonds5

About 1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole

1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (PubChem CID 131745634) has the molecular formula C18H25BN2O3 and a molecular weight of 328.22 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
PubChem CID131745634
Molecular FormulaC18H25BN2O3
Molecular Weight328.22 g/mol
Exact Mass328.20
IUPAC Name1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
SMILESCOCCn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1
InChIInChI=1S/C18H25BN2O3/c1-17(2)18(3,4)24-19(23-17)16-8-6-14(7-9-16)15-12-20-21(13-15)10-11-22-5/h6-9,12-13H,10-11H2,1-5H3
InChIKeyYAHFGMJRTQDWLX-UHFFFAOYSA-N
XLogP2.50
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 52.50
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)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The IUPAC name of 1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole (CID 131745634) is 1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole.
What is the SMILES notation for 1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The canonical SMILES for 1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is COCCn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1.
What is the InChIKey of 1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
The InChIKey is YAHFGMJRTQDWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O3/c1-17(2)18(3,4)24-19(23-17)16-8-6-14(7-9-16)15-12-20-21(13-15)10-11-22-5/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of 1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole?
1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole has a molecular weight of 328.22 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole is sourced from PubChem (CID 131745634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).