3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine

C36H36BBr3N6O2 — CID 160619624

About 3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine

3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine (PubChem CID 160619624) has the molecular formula C36H36BBr3N6O2 and a molecular weight of 835.25 g/mol. Its IUPAC name is 3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine.

Molecular Properties

• Compound Name: 3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine
• PubChem CID: 160619624
• Molecular Formula: C36H36BBr3N6O2
• Molecular Weight: 835.25 g/mol
• Exact Mass: 832.05
• IUPAC Name: 3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine
• SMILES: Brc1cncc(-c2cnn(Cc3ccccc3)c2)c1.Brc1cncc(Br)c1.CC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C
• InChI: InChI=1S/C16H21BN2O2.C15H12BrN3.C5H3Br2N/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13;16-15-6-13(7-17-9-15)14-8-18-19(11-14)10-12-4-2-1-3-5-12;6-4-1-5(7)3-8-2-4/h5-10,12H,11H2,1-4H3;1-9,11H,10H2;1-3H
• InChIKey: RGNOXCHFADROBE-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.25
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine?

The IUPAC name of 3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine (CID 160619624) is 3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine.

What is the SMILES notation for 3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine?

The canonical SMILES for 3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine is Brc1cncc(-c2cnn(Cc3ccccc3)c2)c1.Brc1cncc(Br)c1.CC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C.

What is the InChIKey of 3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine?

The InChIKey is RGNOXCHFADROBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O2.C15H12BrN3.C5H3Br2N/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13;16-15-6-13(7-17-9-15)14-8-18-19(11-14)10-12-4-2-1-3-5-12;6-4-1-5(7)3-8-2-4/h5-10,12H,11H2,1-4H3;1-9,11H,10H2;1-3H.

What are the key properties of 3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine?

3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine has a molecular weight of 835.25 g/mol, XLogP of 8.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzylpyrazol-4-yl)-5-bromopyridine;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;3,5-dibromopyridine is sourced from PubChem (CID 160619624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).