2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile

C14H20BN3O3 — CID 90296660

IUPAC2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile
SMILESCC1(C)OB(c2cnn(C3(CC#N)COC3)c2)OC1(C)C
InChIInChI=1S/C14H20BN3O3/c1-12(2)13(3,4)21-15(20-12)11-7-17-18(8-11)14(5-6-16)9-19-10-14/h7-8H,5,9-10H2,1-4H3
InChIKeyUOIGSEOYEFZRJX-UHFFFAOYSA-N
MW289.14 g/mol
LogP0.82
Rot. Bonds3

About 2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile

2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile (PubChem CID 90296660) has the molecular formula C14H20BN3O3 and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile
PubChem CID90296660
Molecular FormulaC14H20BN3O3
Molecular Weight289.14 g/mol
Exact Mass289.16
IUPAC Name2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile
SMILESCC1(C)OB(c2cnn(C3(CC#N)COC3)c2)OC1(C)C
InChIInChI=1S/C14H20BN3O3/c1-12(2)13(3,4)21-15(20-12)11-7-17-18(8-11)14(5-6-16)9-19-10-14/h7-8H,5,9-10H2,1-4H3
InChIKeyUOIGSEOYEFZRJX-UHFFFAOYSA-N
XLogP0.82
TPSA69.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 50.82
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 2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile (CID 90296660) is 2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile is CC1(C)OB(c2cnn(C3(CC#N)COC3)c2)OC1(C)C.
What is the InChIKey of 2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile?
The InChIKey is UOIGSEOYEFZRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BN3O3/c1-12(2)13(3,4)21-15(20-12)11-7-17-18(8-11)14(5-6-16)9-19-10-14/h7-8H,5,9-10H2,1-4H3.
What are the key properties of 2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile?
2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile has a molecular weight of 289.14 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile is sourced from PubChem (CID 90296660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).