3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C17H29BN2O3 — CID 89012702

IUPAC3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC=C(OC(C)(C)C)n1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C17H29BN2O3/c1-11-14(18-22-16(7,8)17(9,10)23-18)12(2)20(19-11)13(3)21-15(4,5)6/h3H2,1-2,4-10H3
InChIKeyYPTBEWPXIBNLFV-UHFFFAOYSA-N
MW320.24 g/mol
LogP3.04
Rot. Bonds3

About 3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 89012702) has the molecular formula C17H29BN2O3 and a molecular weight of 320.24 g/mol. Its IUPAC name is 3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID89012702
Molecular FormulaC17H29BN2O3
Molecular Weight320.24 g/mol
Exact Mass320.23
IUPAC Name3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC=C(OC(C)(C)C)n1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C
InChIInChI=1S/C17H29BN2O3/c1-11-14(18-22-16(7,8)17(9,10)23-18)12(2)20(19-11)13(3)21-15(4,5)6/h3H2,1-2,4-10H3
InChIKeyYPTBEWPXIBNLFV-UHFFFAOYSA-N
XLogP3.04
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 89012702) is 3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C=C(OC(C)(C)C)n1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C.
What is the InChIKey of 3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is YPTBEWPXIBNLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BN2O3/c1-11-14(18-22-16(7,8)17(9,10)23-18)12(2)20(19-11)13(3)21-15(4,5)6/h3H2,1-2,4-10H3.
What are the key properties of 3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 320.24 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 89012702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).