1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone

C19H24Cl2N4O4S — CID 11374923

IUPAC1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(S(C)(=O)=O)c(Cl)c3C)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C19H24Cl2N4O4S/c1-12-10-23(14-5-6-15(20)16(9-14)29-3)7-8-24(12)17(26)11-25-13(2)18(21)19(22-25)30(4,27)28/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-/m0/s1
InChIKeyOUFNJORRFYIHRD-LBPRGKRZSA-N
MW475.40 g/mol
LogP2.65
Rot. Bonds5

About 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone

1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone (PubChem CID 11374923) has the molecular formula C19H24Cl2N4O4S and a molecular weight of 475.40 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone
PubChem CID11374923
Molecular FormulaC19H24Cl2N4O4S
Molecular Weight475.40 g/mol
Exact Mass474.09
IUPAC Name1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(S(C)(=O)=O)c(Cl)c3C)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C19H24Cl2N4O4S/c1-12-10-23(14-5-6-15(20)16(9-14)29-3)7-8-24(12)17(26)11-25-13(2)18(21)19(22-25)30(4,27)28/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-/m0/s1
InChIKeyOUFNJORRFYIHRD-LBPRGKRZSA-N
XLogP2.65
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-pyrazol-1-ylpyrazol-1-yl)ethanone
CID 68653591
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-[(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-3-iodo-5-methylpyrazol-1-yl)-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(triazol-1-yl)pyrazol-1-yl]ethanone
CID 159132445
ethyl 1-[2-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazole-4-carboxylate
CID 68652527
1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 68652913
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-(4-chloro-3-methoxyphenyl)-3-(trifluoromethyl)piperazine;1-[4-(4-chloro-3-methoxyphenyl)-2-(trifluoromethyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 160791040
2-[4-chloro-3-(1-hydroxypyridin-1-ium-4-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 135974478
1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 24863461
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone
CID 67103947
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-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone (CID 11374923) is 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone is COc1cc(N2CCN(C(=O)Cn3nc(S(C)(=O)=O)c(Cl)c3C)[C@@H](C)C2)ccc1Cl.
What is the InChIKey of 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone?
The InChIKey is OUFNJORRFYIHRD-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24Cl2N4O4S/c1-12-10-23(14-5-6-15(20)16(9-14)29-3)7-8-24(12)17(26)11-25-13(2)18(21)19(22-25)30(4,27)28/h5-6,9,12H,7-8,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone?
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone has a molecular weight of 475.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone is sourced from PubChem (CID 11374923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).