1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane

C36H42Cl4F6N10O2 — CID 162226345

About 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane

1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane (PubChem CID 162226345) has the molecular formula C36H42Cl4F6N10O2 and a molecular weight of 902.60 g/mol. Its IUPAC name is 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane.

Molecular Properties

• Compound Name: 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane
• PubChem CID: 162226345
• Molecular Formula: C36H42Cl4F6N10O2
• Molecular Weight: 902.60 g/mol
• Exact Mass: 900.22
• IUPAC Name: 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane
• SMILES: C.CNc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Cl)c(N)c2)CC1
• InChI: InChI=1S/C18H20Cl2F3N5O.C17H18Cl2F3N5O.CH4/c1-11-16(20)17(18(21,22)23)25-28(11)10-15(29)27-7-5-26(6-8-27)12-3-4-13(19)14(9-12)24-2;1-10-15(19)16(17(20,21)22)24-27(10)9-14(28)26-6-4-25(5-7-26)11-2-3-12(18)13(23)8-11;/h3-4,9,24H,5-8,10H2,1-2H3;2-3,8H,4-7,9,23H2,1H3;1H4
• InChIKey: ZUUVSHPJZRKTAD-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 120.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.60
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane?

The IUPAC name of 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane (CID 162226345) is 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane.

What is the SMILES notation for 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane?

The canonical SMILES for 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane is C.CNc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Cl)c(N)c2)CC1.

What is the InChIKey of 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane?

The InChIKey is ZUUVSHPJZRKTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2F3N5O.C17H18Cl2F3N5O.CH4/c1-11-16(20)17(18(21,22)23)25-28(11)10-15(29)27-7-5-26(6-8-27)12-3-4-13(19)14(9-12)24-2;1-10-15(19)16(17(20,21)22)24-27(10)9-14(28)26-6-4-25(5-7-26)11-2-3-12(18)13(23)8-11;/h3-4,9,24H,5-8,10H2,1-2H3;2-3,8H,4-7,9,23H2,1H3;1H4.

What are the key properties of 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane?

1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane has a molecular weight of 902.60 g/mol, XLogP of 7.99, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane is sourced from PubChem (CID 162226345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).