1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C20H20Cl2F3N5O3 — CID 90946095

About 1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 90946095) has the molecular formula C20H20Cl2F3N5O3 and a molecular weight of 506.31 g/mol. Its IUPAC name is 1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 90946095
• Molecular Formula: C20H20Cl2F3N5O3
• Molecular Weight: 506.31 g/mol
• Exact Mass: 505.09
• IUPAC Name: 1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: [H]/N=C/C(=O)c1cc(Cl)c(OC)cc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1
• InChI: InChI=1S/C20H20Cl2F3N5O3/c1-11-18(22)19(20(23,24)25)27-30(11)10-17(32)29-5-3-28(4-6-29)14-8-16(33-2)13(21)7-12(14)15(31)9-26/h7-9,26H,3-6,10H2,1-2H3/b26-9+
• InChIKey: JHIMBOMONZPPSY-JQAMDZJQSA-N
• XLogP: 3.71
• TPSA: 91.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.31
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 90946095) is 1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is [H]/N=C/C(=O)c1cc(Cl)c(OC)cc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1.

What is the InChIKey of 1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is JHIMBOMONZPPSY-JQAMDZJQSA-N. The full InChI is InChI=1S/C20H20Cl2F3N5O3/c1-11-18(22)19(20(23,24)25)27-30(11)10-17(32)29-5-3-28(4-6-29)14-8-16(33-2)13(21)7-12(14)15(31)9-26/h7-9,26H,3-6,10H2,1-2H3/b26-9+.

What are the key properties of 1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 506.31 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 90946095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).