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

C20H25BrClF3N4O2 — CID 142843343

IUPAC1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane
SMILESCC.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Br
InChIInChI=1S/C18H19BrClF3N4O2.C2H6/c1-11-16(20)17(18(21,22)23)24-27(11)10-15(28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2;1-2/h3-4,9H,5-8,10H2,1-2H3;1-2H3
InChIKeyROBTZUSSDUXVMY-UHFFFAOYSA-N
MW525.80 g/mol
LogP5.01
Rot. Bonds4

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

1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane (PubChem CID 142843343) has the molecular formula C20H25BrClF3N4O2 and a molecular weight of 525.80 g/mol. Its IUPAC name is 1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane.

Molecular Properties

Compound Name1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane
PubChem CID142843343
Molecular FormulaC20H25BrClF3N4O2
Molecular Weight525.80 g/mol
Exact Mass524.08
IUPAC Name1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane
SMILESCC.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Br
InChIInChI=1S/C18H19BrClF3N4O2.C2H6/c1-11-16(20)17(18(21,22)23)24-27(11)10-15(28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2;1-2/h3-4,9H,5-8,10H2,1-2H3;1-2H3
InChIKeyROBTZUSSDUXVMY-UHFFFAOYSA-N
XLogP5.01
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.80
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-bromo-4-chloro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71719254
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843297
1-[4-[3-(aminomethyl)-4-chloro-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71718023
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843262
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
1-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071087
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone
CID 163792870
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
CID 59492286
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
1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 24863461
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70829636
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71719253

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane?
The IUPAC name of 1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane (CID 142843343) is 1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane.
What is the SMILES notation for 1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane?
The canonical SMILES for 1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane is CC.COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Br.
What is the InChIKey of 1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane?
The InChIKey is ROBTZUSSDUXVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClF3N4O2.C2H6/c1-11-16(20)17(18(21,22)23)24-27(11)10-15(28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2;1-2/h3-4,9H,5-8,10H2,1-2H3;1-2H3.
What are the key properties of 1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane?
1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane has a molecular weight of 525.80 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane is sourced from PubChem (CID 142843343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).