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

C18H19BrClF3N4O — CID 19527479

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19BrClF3N4O/c1-12-16(19)17(18(21,22)23)24-27(12)11-15(28)26-8-6-25(7-9-26)10-13-2-4-14(20)5-3-13/h2-5H,6-11H2,1H3
InChIKeyWYQGELLTSCPKNY-UHFFFAOYSA-N
MW479.73 g/mol
LogP3.97
Rot. Bonds4

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 19527479) has the molecular formula C18H19BrClF3N4O and a molecular weight of 479.73 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID19527479
Molecular FormulaC18H19BrClF3N4O
Molecular Weight479.73 g/mol
Exact Mass478.04
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H19BrClF3N4O/c1-12-16(19)17(18(21,22)23)24-27(12)11-15(28)26-8-6-25(7-9-26)10-13-2-4-14(20)5-3-13/h2-5H,6-11H2,1H3
InChIKeyWYQGELLTSCPKNY-UHFFFAOYSA-N
XLogP3.97
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.73
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527548
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527789
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19527892
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 19293172
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19527555
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]ethanone
CID 19527527
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527787
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560446
1-(4-benzylpiperazin-1-yl)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)ethanone
CID 1082042
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 51390263
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19531460
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 19297124

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (CID 19527479) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is WYQGELLTSCPKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClF3N4O/c1-12-16(19)17(18(21,22)23)24-27(12)11-15(28)26-8-6-25(7-9-26)10-13-2-4-14(20)5-3-13/h2-5H,6-11H2,1H3.
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 479.73 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19527479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).