2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone

C18H18BrF3N4O2 — CID 24811182

IUPAC2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C18H18BrF3N4O2/c1-24-10-14(19)16(23-24)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(5-3-12)18(20,21)22/h2-5,10H,6-9,11H2,1H3
InChIKeyOEQCWJRAIYMJTI-UHFFFAOYSA-N
MW459.27 g/mol
LogP2.84
Rot. Bonds4

About 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone

2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 24811182) has the molecular formula C18H18BrF3N4O2 and a molecular weight of 459.27 g/mol. Its IUPAC name is 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID24811182
Molecular FormulaC18H18BrF3N4O2
Molecular Weight459.27 g/mol
Exact Mass458.06
IUPAC Name2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(C(F)(F)F)cc3)CC2)n1
InChIInChI=1S/C18H18BrF3N4O2/c1-24-10-14(19)16(23-24)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(5-3-12)18(20,21)22/h2-5,10H,6-9,11H2,1H3
InChIKeyOEQCWJRAIYMJTI-UHFFFAOYSA-N
XLogP2.84
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Bromo-1-methyl-1Hpyrazol-3-yl)-{4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl}methanone
CID 24810866
2-(4-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl)-1-(4-fluorophenyl)ethanone
CID 24810867
2-(4-(4-Bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl)-1-(4-fluorophenyl)ethanone
CID 24810870
(4-Bromo-1-methyl-1Hpyrazol-3-yl)-{4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl}methanone
CID 24811184
(4-Bromo-1-methyl-1H-pyrazol-3-yl)-(4-phenethylpiperazin-1-yl)methanone
CID 24811301
1-(4-Fluorophenyl)-2-[4-(4-iodo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 24811415
2-[4-(4-Bromo-1,5-dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24811748
2-[4-(4-Bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanone
CID 24811751
1-(4-Fluorophenyl)-2-[4-(1-methyl-1H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811854
2-[4-(4-Bromo-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(2,4-difluorophenyl)ethanone
CID 24811956
(4-Bromo-1-methyl-1H-pyrazol-3-yl)-{4-[2-(2,4-difluorophenyl)-ethyl]piperazin-1-yl}methanone
CID 24811959
(4-Bromo-1-methyl-1H-pyrazol-3-yl)-{4-[2-(3-fluorophenyl)ethyl]-piperazin-1-yl}methanone
CID 24812067

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone (CID 24811182) is 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone is Cn1cc(Br)c(C(=O)N2CCN(CC(=O)c3ccc(C(F)(F)F)cc3)CC2)n1.
What is the InChIKey of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is OEQCWJRAIYMJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N4O2/c1-24-10-14(19)16(23-24)17(28)26-8-6-25(7-9-26)11-15(27)12-2-4-13(5-3-12)18(20,21)22/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone?
2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 459.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-1-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 24811182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).