2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine

C20H23BN4O2 — CID 90182392

IUPAC2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
SMILESCn1cc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cn2)cn1
InChIInChI=1S/C20H23BN4O2/c1-19(2)20(3,4)27-21(26-19)16-7-9-17(23-12-16)14-6-8-18(22-10-14)15-11-24-25(5)13-15/h6-13H,1-5H3
InChIKeyZFEVEPHYYRLUMR-UHFFFAOYSA-N
MW362.24 g/mol
LogP2.84
Rot. Bonds3

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

2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine (PubChem CID 90182392) has the molecular formula C20H23BN4O2 and a molecular weight of 362.24 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
PubChem CID90182392
Molecular FormulaC20H23BN4O2
Molecular Weight362.24 g/mol
Exact Mass362.19
IUPAC Name2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
SMILESCn1cc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cn2)cn1
InChIInChI=1S/C20H23BN4O2/c1-19(2)20(3,4)27-21(26-19)16-7-9-17(23-12-16)14-6-8-18(22-10-14)15-11-24-25(5)13-15/h6-13H,1-5H3
InChIKeyZFEVEPHYYRLUMR-UHFFFAOYSA-N
XLogP2.84
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 52.84
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-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine (CID 90182392) is 2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine is Cn1cc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cn2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
The InChIKey is ZFEVEPHYYRLUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN4O2/c1-19(2)20(3,4)27-21(26-19)16-7-9-17(23-12-16)14-6-8-18(22-10-14)15-11-24-25(5)13-15/h6-13H,1-5H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine?
2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine has a molecular weight of 362.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine is sourced from PubChem (CID 90182392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).