[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C20H23BrN6O — CID 86906204

About [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 86906204) has the molecular formula C20H23BrN6O and a molecular weight of 443.35 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
• PubChem CID: 86906204
• Molecular Formula: C20H23BrN6O
• Molecular Weight: 443.35 g/mol
• Exact Mass: 442.11
• IUPAC Name: [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
• SMILES: CC(C)n1cnnc1C1CCCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)C1
• InChI: InChI=1S/C20H23BrN6O/c1-13(2)27-12-22-25-19(27)15-4-3-9-26(11-15)20(28)18-10-17(23-24-18)14-5-7-16(21)8-6-14/h5-8,10,12-13,15H,3-4,9,11H2,1-2H3,(H,23,24)
• InChIKey: HKQIXFQVXXJTCN-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.35
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?

The IUPAC name of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 86906204) is [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?

The canonical SMILES for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is CC(C)n1cnnc1C1CCCN(C(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)C1.

What is the InChIKey of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?

The InChIKey is HKQIXFQVXXJTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O/c1-13(2)27-12-22-25-19(27)15-4-3-9-26(11-15)20(28)18-10-17(23-24-18)14-5-7-16(21)8-6-14/h5-8,10,12-13,15H,3-4,9,11H2,1-2H3,(H,23,24).

What are the key properties of [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?

[3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 443.35 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-bromophenyl)-1H-pyrazol-5-yl]-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 86906204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).