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

C25H27BrClF3N4O2 — CID 142843252

IUPAC2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane
SMILESCC.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccccc4)c(Br)c3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C23H21BrClF3N4O2.C2H6/c1-34-18-13-16(7-8-17(18)25)30-9-11-31(12-10-30)19(33)14-32-22(23(26,27)28)20(24)21(29-32)15-5-3-2-4-6-15;1-2/h2-8,13H,9-12,14H2,1H3;1-2H3
InChIKeyMLAUXYDUHSUIBO-UHFFFAOYSA-N
MW587.87 g/mol
LogP6.37
Rot. Bonds5

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

2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane (PubChem CID 142843252) has the molecular formula C25H27BrClF3N4O2 and a molecular weight of 587.87 g/mol. Its IUPAC name is 2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane
PubChem CID142843252
Molecular FormulaC25H27BrClF3N4O2
Molecular Weight587.87 g/mol
Exact Mass586.10
IUPAC Name2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane
SMILESCC.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccccc4)c(Br)c3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C23H21BrClF3N4O2.C2H6/c1-34-18-13-16(7-8-17(18)25)30-9-11-31(12-10-30)19(33)14-32-22(23(26,27)28)20(24)21(29-32)15-5-3-2-4-6-15;1-2/h2-8,13H,9-12,14H2,1H3;1-2H3
InChIKeyMLAUXYDUHSUIBO-UHFFFAOYSA-N
XLogP6.37
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 56.37
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-phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 58778060
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70829636
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-propyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071060
2-[4-chloro-5-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 21070987
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 58778022
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
1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane
CID 142843343
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
CID 58237741
CID 58237741
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[5-(2,3-dihydrofuran-2-yl)-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70967652
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-3-methyl-5-propan-2-ylpyrazol-1-yl)ethanone
CID 142843277
2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 163998122

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane?
The IUPAC name of 2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane (CID 142843252) is 2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane.
What is the SMILES notation for 2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane?
The canonical SMILES for 2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane is CC.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccccc4)c(Br)c3C(F)(F)F)CC2)ccc1Cl.
What is the InChIKey of 2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane?
The InChIKey is MLAUXYDUHSUIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClF3N4O2.C2H6/c1-34-18-13-16(7-8-17(18)25)30-9-11-31(12-10-30)19(33)14-32-22(23(26,27)28)20(24)21(29-32)15-5-3-2-4-6-15;1-2/h2-8,13H,9-12,14H2,1H3;1-2H3.
What are the key properties of 2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane?
2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane has a molecular weight of 587.87 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane is sourced from PubChem (CID 142843252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).