2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone

C20H24ClF3N4O2 — CID 163792870

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@@H]2C)ccc1C
InChIInChI=1S/C20H24ClF3N4O2/c1-12-5-6-15(9-16(12)30-4)27-8-7-26(10-13(27)2)17(29)11-28-14(3)18(21)19(25-28)20(22,23)24/h5-6,9,13H,7-8,10-11H2,1-4H3/t13-/m0/s1
InChIKeyMYHYKZLHRKNDEI-ZDUSSCGKSA-N
MW444.89 g/mol
LogP3.92
Rot. Bonds4

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone (PubChem CID 163792870) has the molecular formula C20H24ClF3N4O2 and a molecular weight of 444.89 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone
PubChem CID163792870
Molecular FormulaC20H24ClF3N4O2
Molecular Weight444.89 g/mol
Exact Mass444.15
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@@H]2C)ccc1C
InChIInChI=1S/C20H24ClF3N4O2/c1-12-5-6-15(9-16(12)30-4)27-8-7-26(10-13(27)2)17(29)11-28-14(3)18(21)19(25-28)20(22,23)24/h5-6,9,13H,7-8,10-11H2,1-4H3/t13-/m0/s1
InChIKeyMYHYKZLHRKNDEI-ZDUSSCGKSA-N
XLogP3.92
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane
CID 142843212
1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 68652948
1-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70851829
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(2R)-4-(4-fluoro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone
CID 59492286
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-2-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071087
1-[4-(3-bromo-4-chloro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71719254
1-[4-[3-(aminomethyl)-4-chloro-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71718023
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
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843262
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71719253
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone (CID 163792870) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@@H]2C)ccc1C.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is MYHYKZLHRKNDEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24ClF3N4O2/c1-12-5-6-15(9-16(12)30-4)27-8-7-26(10-13(27)2)17(29)11-28-14(3)18(21)19(25-28)20(22,23)24/h5-6,9,13H,7-8,10-11H2,1-4H3/t13-/m0/s1.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 444.89 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 163792870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).