[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

C23H24BrClN4O2 — CID 19472855

About [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19472855) has the molecular formula C23H24BrClN4O2 and a molecular weight of 503.83 g/mol. Its IUPAC name is [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 19472855
• Molecular Formula: C23H24BrClN4O2
• Molecular Weight: 503.83 g/mol
• Exact Mass: 502.08
• IUPAC Name: [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1ccccc1CN1CCN(C(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)CC1
• InChI: InChI=1S/C23H24BrClN4O2/c1-17-4-2-3-5-18(17)15-27-10-12-28(13-11-27)23(30)21-8-9-29(26-21)16-31-22-7-6-19(24)14-20(22)25/h2-9,14H,10-13,15-16H2,1H3
• InChIKey: XTWBONCGTPAKKE-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.83
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19472855) is [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1ccccc1CN1CCN(C(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)CC1.

What is the InChIKey of [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is XTWBONCGTPAKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN4O2/c1-17-4-2-3-5-18(17)15-27-10-12-28(13-11-27)23(30)21-8-9-29(26-21)16-31-22-7-6-19(24)14-20(22)25/h2-9,14H,10-13,15-16H2,1H3.

What are the key properties of [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?

[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 503.83 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19472855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).