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

C17H17BrClF3N4O — CID 21070982

IUPAC1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H17BrClF3N4O/c1-11-15(19)16(17(20,21)22)23-26(11)10-14(27)25-8-6-24(7-9-25)13-4-2-12(18)3-5-13/h2-5H,6-10H2,1H3
InChIKeyHBCMVDIOORTSMM-UHFFFAOYSA-N
MW465.70 g/mol
LogP3.98
Rot. Bonds3

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

1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 21070982) has the molecular formula C17H17BrClF3N4O and a molecular weight of 465.70 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID21070982
Molecular FormulaC17H17BrClF3N4O
Molecular Weight465.70 g/mol
Exact Mass464.02
IUPAC Name1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H17BrClF3N4O/c1-11-15(19)16(17(20,21)22)23-26(11)10-14(27)25-8-6-24(7-9-25)13-4-2-12(18)3-5-13/h2-5H,6-10H2,1H3
InChIKeyHBCMVDIOORTSMM-UHFFFAOYSA-N
XLogP3.98
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.70
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(4-chloro-phenyl)-piperazin-1-yl]-ethanone
CID 21071094
2-(4-Bromo-5-methylpyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 4777062
2-(4-Chloro-3-trifluoromethyl-5-methyl-pyrazol-1-yl)-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 21071066
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(4-nitro-phenyl)-piperazin-1-yl]ethanone
CID 21071098
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-ethanone
CID 21071099
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-(4-m-tolyl-piperazin-1-yl)-ethanone
CID 21071106
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-(4-p-tolyl-piperazin-1-yl)-ethanone
CID 21071108
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 4344066
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-methyl-N-phenylacetamide
CID 1984770
N-(4-bromophenyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 1349881
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(3-chloro-phenyl)-piperazin-1yl]-ethanone
CID 21071081

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 21070982) is 1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is HBCMVDIOORTSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClF3N4O/c1-11-15(19)16(17(20,21)22)23-26(11)10-14(27)25-8-6-24(7-9-25)13-4-2-12(18)3-5-13/h2-5H,6-10H2,1H3.
What are the key properties of 1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 465.70 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 21070982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).