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

C18H19Cl2F3N4O2 — CID 70829636

IUPAC1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C)c(Cl)c3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C18H19Cl2F3N4O2/c1-11-16(20)17(18(21,22)23)27(24-11)10-15(28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2/h3-4,9H,5-8,10H2,1-2H3
InChIKeyXPDSKGALHBPPLE-UHFFFAOYSA-N
MW451.28 g/mol
LogP3.87
Rot. Bonds4

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

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 70829636) has the molecular formula C18H19Cl2F3N4O2 and a molecular weight of 451.28 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID70829636
Molecular FormulaC18H19Cl2F3N4O2
Molecular Weight451.28 g/mol
Exact Mass450.08
IUPAC Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C)c(Cl)c3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C18H19Cl2F3N4O2/c1-11-16(20)17(18(21,22)23)27(24-11)10-15(28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2/h3-4,9H,5-8,10H2,1-2H3
InChIKeyXPDSKGALHBPPLE-UHFFFAOYSA-N
XLogP3.87
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-propyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071060
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 58778060
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-3-methyl-5-propan-2-ylpyrazol-1-yl)ethanone
CID 142843277
1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70829637
2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843252
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70967652
2-[4-chloro-5-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 21070987
2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 163998122
1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane
CID 142843343
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
2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 135974478
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 70829636) is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C)c(Cl)c3C(F)(F)F)CC2)ccc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is XPDSKGALHBPPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2F3N4O2/c1-11-16(20)17(18(21,22)23)27(24-11)10-15(28)26-7-5-25(6-8-26)12-3-4-13(19)14(9-12)29-2/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 451.28 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 70829636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).