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

C18H19BrClF3N4O — CID 70829637

IUPAC1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cn3nc(C)c(Cl)c3C(F)(F)F)CC2)ccc1Br
InChIInChI=1S/C18H19BrClF3N4O/c1-11-9-13(3-4-14(11)19)25-5-7-26(8-6-25)15(28)10-27-17(18(21,22)23)16(20)12(2)24-27/h3-4,9H,5-8,10H2,1-2H3
InChIKeyPJNZAEFMWKJCGC-UHFFFAOYSA-N
MW479.73 g/mol
LogP4.28
Rot. Bonds3

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

1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 70829637) has the molecular formula C18H19BrClF3N4O and a molecular weight of 479.73 g/mol. Its IUPAC name is 1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID70829637
Molecular FormulaC18H19BrClF3N4O
Molecular Weight479.73 g/mol
Exact Mass478.04
IUPAC Name1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(N2CCN(C(=O)Cn3nc(C)c(Cl)c3C(F)(F)F)CC2)ccc1Br
InChIInChI=1S/C18H19BrClF3N4O/c1-11-9-13(3-4-14(11)19)25-5-7-26(8-6-25)15(28)10-27-17(18(21,22)23)16(20)12(2)24-27/h3-4,9H,5-8,10H2,1-2H3
InChIKeyPJNZAEFMWKJCGC-UHFFFAOYSA-N
XLogP4.28
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.73
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70829636
1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane
CID 142843343
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-propyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071060
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 58778022
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 58778060
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 142843300
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
2-[4-bromo-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843252
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843297
1-[4-(3-bromo-4-chloro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71719254
2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 142843237
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-3-methyl-5-propan-2-ylpyrazol-1-yl)ethanone
CID 142843277

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 70829637) is 1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(N2CCN(C(=O)Cn3nc(C)c(Cl)c3C(F)(F)F)CC2)ccc1Br.
What is the InChIKey of 1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is PJNZAEFMWKJCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClF3N4O/c1-11-9-13(3-4-14(11)19)25-5-7-26(8-6-25)15(28)10-27-17(18(21,22)23)16(20)12(2)24-27/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 479.73 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 70829637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).