[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone

C22H20BrCl2FN4O2 — CID 19472858

About [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone

[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19472858) has the molecular formula C22H20BrCl2FN4O2 and a molecular weight of 542.24 g/mol. Its IUPAC name is [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 19472858
• Molecular Formula: C22H20BrCl2FN4O2
• Molecular Weight: 542.24 g/mol
• Exact Mass: 540.01
• IUPAC Name: [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
• SMILES: O=C(c1ccn(COc2ccc(Br)cc2Cl)n1)N1CCN(Cc2c(F)cccc2Cl)CC1
• InChI: InChI=1S/C22H20BrCl2FN4O2/c23-15-4-5-21(18(25)12-15)32-14-30-7-6-20(27-30)22(31)29-10-8-28(9-11-29)13-16-17(24)2-1-3-19(16)26/h1-7,12H,8-11,13-14H2
• InChIKey: OXUTWESJMQWGIJ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.24
LogP ≤ 5	5.09
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-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19472858) is [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1ccn(COc2ccc(Br)cc2Cl)n1)N1CCN(Cc2c(F)cccc2Cl)CC1.

What is the InChIKey of [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is OXUTWESJMQWGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2FN4O2/c23-15-4-5-21(18(25)12-15)32-14-30-7-6-20(27-30)22(31)29-10-8-28(9-11-29)13-16-17(24)2-1-3-19(16)26/h1-7,12H,8-11,13-14H2.

What are the key properties of [1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?

[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 542.24 g/mol, XLogP of 5.09, 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-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19472858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).