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

C14H18BN3O2 — CID 66521250

IUPAC3-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cncc(-n3cccn3)c2)OC1(C)C
InChIInChI=1S/C14H18BN3O2/c1-13(2)14(3,4)20-15(19-13)11-8-12(10-16-9-11)18-7-5-6-17-18/h5-10H,1-4H3
InChIKeyBEHMMOZKLRTMII-UHFFFAOYSA-N
MW271.13 g/mol
LogP1.57
Rot. Bonds2

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

3-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 66521250) has the molecular formula C14H18BN3O2 and a molecular weight of 271.13 g/mol. Its IUPAC name is 3-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID66521250
Molecular FormulaC14H18BN3O2
Molecular Weight271.13 g/mol
Exact Mass271.15
IUPAC Name3-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2cncc(-n3cccn3)c2)OC1(C)C
InChIInChI=1S/C14H18BN3O2/c1-13(2)14(3,4)20-15(19-13)11-8-12(10-16-9-11)18-7-5-6-17-18/h5-10H,1-4H3
InChIKeyBEHMMOZKLRTMII-UHFFFAOYSA-N
XLogP1.57
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 51.57
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-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 66521250) is 3-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2cncc(-n3cccn3)c2)OC1(C)C.
What is the InChIKey of 3-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is BEHMMOZKLRTMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN3O2/c1-13(2)14(3,4)20-15(19-13)11-8-12(10-16-9-11)18-7-5-6-17-18/h5-10H,1-4H3.
What are the key properties of 3-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 271.13 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 66521250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).