6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine

C15H22BN3O2 — CID 163621628

IUPAC6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine
SMILESCn1cc(C2=NCCC(B3OC(C)(C)C(C)(C)O3)=C2)cn1
InChIInChI=1S/C15H22BN3O2/c1-14(2)15(3,4)21-16(20-14)12-6-7-17-13(8-12)11-9-18-19(5)10-11/h8-10H,6-7H2,1-5H3
InChIKeyHOPDZEUIMRCYRS-UHFFFAOYSA-N
MW287.17 g/mol
LogP2.17
Rot. Bonds2

About 6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine

6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine (PubChem CID 163621628) has the molecular formula C15H22BN3O2 and a molecular weight of 287.17 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine
PubChem CID163621628
Molecular FormulaC15H22BN3O2
Molecular Weight287.17 g/mol
Exact Mass287.18
IUPAC Name6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine
SMILESCn1cc(C2=NCCC(B3OC(C)(C)C(C)(C)O3)=C2)cn1
InChIInChI=1S/C15H22BN3O2/c1-14(2)15(3,4)21-16(20-14)12-6-7-17-13(8-12)11-9-18-19(5)10-11/h8-10H,6-7H2,1-5H3
InChIKeyHOPDZEUIMRCYRS-UHFFFAOYSA-N
XLogP2.17
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 52.17
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 6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine (CID 163621628) is 6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine is Cn1cc(C2=NCCC(B3OC(C)(C)C(C)(C)O3)=C2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine?
The InChIKey is HOPDZEUIMRCYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN3O2/c1-14(2)15(3,4)21-16(20-14)12-6-7-17-13(8-12)11-9-18-19(5)10-11/h8-10H,6-7H2,1-5H3.
What are the key properties of 6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine?
6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine has a molecular weight of 287.17 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine is sourced from PubChem (CID 163621628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).