[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone

C24H25Cl3N4O2 — CID 19472896

About [1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone

[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19472896) has the molecular formula C24H25Cl3N4O2 and a molecular weight of 507.85 g/mol. Its IUPAC name is [1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 19472896
• Molecular Formula: C24H25Cl3N4O2
• Molecular Weight: 507.85 g/mol
• Exact Mass: 506.10
• IUPAC Name: [1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1cc(OCn2ccc(C(=O)N3CCN(Cc4c(Cl)cccc4Cl)CC3)n2)cc(C)c1Cl
• InChI: InChI=1S/C24H25Cl3N4O2/c1-16-12-18(13-17(2)23(16)27)33-15-31-7-6-22(28-31)24(32)30-10-8-29(9-11-30)14-19-20(25)4-3-5-21(19)26/h3-7,12-13H,8-11,14-15H2,1-2H3
• InChIKey: KZEFMBPBHQSIGA-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.85
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 19472896) is [1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is Cc1cc(OCn2ccc(C(=O)N3CCN(Cc4c(Cl)cccc4Cl)CC3)n2)cc(C)c1Cl.

What is the InChIKey of [1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is KZEFMBPBHQSIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N4O2/c1-16-12-18(13-17(2)23(16)27)33-15-31-7-6-22(28-31)24(32)30-10-8-29(9-11-30)14-19-20(25)4-3-5-21(19)26/h3-7,12-13H,8-11,14-15H2,1-2H3.

What are the key properties of [1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone?

[1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 507.85 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19472896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).