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

C23H21BrClF3N4O2 — CID 21070985

IUPAC2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccccc4)c(Br)c3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C23H21BrClF3N4O2/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/h2-8,13H,9-12,14H2,1H3
InChIKeyZMGUGNRUWFSIBM-UHFFFAOYSA-N
MW557.80 g/mol
LogP5.34
Rot. Bonds5

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

2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 21070985) has the molecular formula C23H21BrClF3N4O2 and a molecular weight of 557.80 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.

Molecular Properties

Compound Name2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID21070985
Molecular FormulaC23H21BrClF3N4O2
Molecular Weight557.80 g/mol
Exact Mass556.05
IUPAC Name2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccccc4)c(Br)c3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C23H21BrClF3N4O2/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/h2-8,13H,9-12,14H2,1H3
InChIKeyZMGUGNRUWFSIBM-UHFFFAOYSA-N
XLogP5.34
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.80
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-Chloro-3-methoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070989
2-[5-(Aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 11236656
1-[4-(4-Chloro-3-ethoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070983
1-[4-(4-Chloro-3-isopropoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070984
2-(3-Bromo-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840282
1-[2-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 57840302
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methylpyrazol-1-yl)ethanone
CID 57840312
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840356
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840363
N-[[4-chloro-2-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazol-3-yl]methyl]acetamide
CID 57840380
2-(4-Chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840427
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-propan-2-ylpyrazol-1-yl)ethanone
CID 57840435

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?
The IUPAC name of 2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (CID 21070985) is 2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.
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?
The canonical SMILES for 2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is 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?
The InChIKey is ZMGUGNRUWFSIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClF3N4O2/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/h2-8,13H,9-12,14H2,1H3.
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?
2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 557.80 g/mol, XLogP of 5.34, 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 is sourced from PubChem (CID 21070985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).