3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine

C16H22BN3O2 — CID 163216441

IUPAC3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine
SMILESCC(c1cccnc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C16H22BN3O2/c1-12(13-7-6-8-18-9-13)20-11-14(10-19-20)17-21-15(2,3)16(4,5)22-17/h6-12H,1-5H3
InChIKeyCMFMGOOZIRGACQ-UHFFFAOYSA-N
MW299.18 g/mol
LogP2.19
Rot. Bonds3

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

3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine (PubChem CID 163216441) has the molecular formula C16H22BN3O2 and a molecular weight of 299.18 g/mol. Its IUPAC name is 3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine.

Molecular Properties

Compound Name3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine
PubChem CID163216441
Molecular FormulaC16H22BN3O2
Molecular Weight299.18 g/mol
Exact Mass299.18
IUPAC Name3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine
SMILESCC(c1cccnc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C16H22BN3O2/c1-12(13-7-6-8-18-9-13)20-11-14(10-19-20)17-21-15(2,3)16(4,5)22-17/h6-12H,1-5H3
InChIKeyCMFMGOOZIRGACQ-UHFFFAOYSA-N
XLogP2.19
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 52.19
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-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine?
The IUPAC name of 3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine (CID 163216441) is 3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine.
What is the SMILES notation for 3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine?
The canonical SMILES for 3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine is CC(c1cccnc1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine?
The InChIKey is CMFMGOOZIRGACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3O2/c1-12(13-7-6-8-18-9-13)20-11-14(10-19-20)17-21-15(2,3)16(4,5)22-17/h6-12H,1-5H3.
What are the key properties of 3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine?
3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine has a molecular weight of 299.18 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]pyridine is sourced from PubChem (CID 163216441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).