2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid

C20H21BrF4N4O4 — CID 46901764

IUPAC2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1c(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20BrFN4O2.C2HF3O2/c1-12-16(19)17(21-22(12)2)18(26)24-9-7-23(8-10-24)11-15(25)13-3-5-14(20)6-4-13;3-2(4,5)1(6)7/h3-6H,7-11H2,1-2H3;(H,6,7)
InChIKeyIXFGBRNBVVAHSI-UHFFFAOYSA-N
MW537.31 g/mol
LogP2.90
Rot. Bonds4

About 2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid

2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 46901764) has the molecular formula C20H21BrF4N4O4 and a molecular weight of 537.31 g/mol. Its IUPAC name is 2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID46901764
Molecular FormulaC20H21BrF4N4O4
Molecular Weight537.31 g/mol
Exact Mass536.07
IUPAC Name2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1c(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20BrFN4O2.C2HF3O2/c1-12-16(19)17(21-22(12)2)18(26)24-9-7-23(8-10-24)11-15(25)13-3-5-14(20)6-4-13;3-2(4,5)1(6)7/h3-6H,7-11H2,1-2H3;(H,6,7)
InChIKeyIXFGBRNBVVAHSI-UHFFFAOYSA-N
XLogP2.90
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-2-[4-(1-methylindazole-3-carbonyl)piperazin-1-yl]ethanone
CID 24937693
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366210
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279360
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
(4-bromo-1,5-dimethylpyrazol-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19575814
2-[4-(5-fluoro-1H-indazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24936428
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4651067
4-[2-(4-fluorophenyl)-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110358984
2-[(2S)-4-(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)-2-methylpiperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 91615288
2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 24810974
2-[4-(4-bromobenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659493

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid (CID 46901764) is 2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid is Cc1c(Br)c(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IXFGBRNBVVAHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrFN4O2.C2HF3O2/c1-12-16(19)17(21-22(12)2)18(26)24-9-7-23(8-10-24)11-15(25)13-3-5-14(20)6-4-13;3-2(4,5)1(6)7/h3-6H,7-11H2,1-2H3;(H,6,7).
What are the key properties of 2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid?
2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 537.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-1,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46901764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).