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

C16H27BN2O3 — CID 53217144

IUPAC3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(C2CCCCO2)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H27BN2O3/c1-11-14(17-21-15(3,4)16(5,6)22-17)12(2)19(18-11)13-9-7-8-10-20-13/h13H,7-10H2,1-6H3
InChIKeyZNDYJQBCSOGOJQ-UHFFFAOYSA-N
MW306.21 g/mol
LogP2.50
Rot. Bonds2

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

3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 53217144) has the molecular formula C16H27BN2O3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID53217144
Molecular FormulaC16H27BN2O3
Molecular Weight306.21 g/mol
Exact Mass306.21
IUPAC Name3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nn(C2CCCCO2)c(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H27BN2O3/c1-11-14(17-21-15(3,4)16(5,6)22-17)12(2)19(18-11)13-9-7-8-10-20-13/h13H,7-10H2,1-6H3
InChIKeyZNDYJQBCSOGOJQ-UHFFFAOYSA-N
XLogP2.50
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
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 3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 53217144) is 3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1nn(C2CCCCO2)c(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is ZNDYJQBCSOGOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BN2O3/c1-11-14(17-21-15(3,4)16(5,6)22-17)12(2)19(18-11)13-9-7-8-10-20-13/h13H,7-10H2,1-6H3.
What are the key properties of 3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 306.21 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 53217144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).