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

C17H29BN2O4 — CID 151692200

IUPAC1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)c(COC2CCCCO2)nn1C
InChIInChI=1S/C17H29BN2O4/c1-12-15(18-23-16(2,3)17(4,5)24-18)13(19-20(12)6)11-22-14-9-7-8-10-21-14/h14H,7-11H2,1-6H3
InChIKeyRCURHKGUONBGAR-UHFFFAOYSA-N
MW336.24 g/mol
LogP2.07
Rot. Bonds4

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

1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 151692200) has the molecular formula C17H29BN2O4 and a molecular weight of 336.24 g/mol. Its IUPAC name is 1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID151692200
Molecular FormulaC17H29BN2O4
Molecular Weight336.24 g/mol
Exact Mass336.22
IUPAC Name1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1c(B2OC(C)(C)C(C)(C)O2)c(COC2CCCCO2)nn1C
InChIInChI=1S/C17H29BN2O4/c1-12-15(18-23-16(2,3)17(4,5)24-18)13(19-20(12)6)11-22-14-9-7-8-10-21-14/h14H,7-11H2,1-6H3
InChIKeyRCURHKGUONBGAR-UHFFFAOYSA-N
XLogP2.07
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 151692200) is 1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1c(B2OC(C)(C)C(C)(C)O2)c(COC2CCCCO2)nn1C.
What is the InChIKey of 1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is RCURHKGUONBGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BN2O4/c1-12-15(18-23-16(2,3)17(4,5)24-18)13(19-20(12)6)11-22-14-9-7-8-10-21-14/h14H,7-11H2,1-6H3.
What are the key properties of 1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 336.24 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(oxan-2-yloxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 151692200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).