1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone

C20H22ClN5O4S — CID 67103947

IUPAC1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3ncc4c(S(C)(=O)=O)nccc43)CC2)ccc1Cl
InChIInChI=1S/C20H22ClN5O4S/c1-30-18-11-14(3-4-16(18)21)24-7-9-25(10-8-24)19(27)13-26-17-5-6-22-20(31(2,28)29)15(17)12-23-26/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyVFQOTSNIHKMCGE-UHFFFAOYSA-N
MW463.95 g/mol
LogP1.85
Rot. Bonds5

About 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone (PubChem CID 67103947) has the molecular formula C20H22ClN5O4S and a molecular weight of 463.95 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone
PubChem CID67103947
Molecular FormulaC20H22ClN5O4S
Molecular Weight463.95 g/mol
Exact Mass463.11
IUPAC Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3ncc4c(S(C)(=O)=O)nccc43)CC2)ccc1Cl
InChIInChI=1S/C20H22ClN5O4S/c1-30-18-11-14(3-4-16(18)21)24-7-9-25(10-8-24)19(27)13-26-17-5-6-22-20(31(2,28)29)15(17)12-23-26/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyVFQOTSNIHKMCGE-UHFFFAOYSA-N
XLogP1.85
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(6-methylpyrazolo[4,5-b]pyridin-1-yl)ethanone
CID 142790163
CID 58237741
CID 58237741
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
2-[5-(aminomethyl)-4-chloro-3-iodopyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 163998122
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-3-methyl-5-propan-2-ylpyrazol-1-yl)ethanone
CID 142843277
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-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone;methane
CID 160706203
2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine
CID 161468980
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-propyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071060
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone
CID 11374923
2-chloro-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone;1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(2-methyl-4-pyridinyl)pyrazol-1-yl]ethanone;4-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine;methane
CID 157151277
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone?
The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone (CID 67103947) is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone is COc1cc(N2CCN(C(=O)Cn3ncc4c(S(C)(=O)=O)nccc43)CC2)ccc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone?
The InChIKey is VFQOTSNIHKMCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4S/c1-30-18-11-14(3-4-16(18)21)24-7-9-25(10-8-24)19(27)13-26-17-5-6-22-20(31(2,28)29)15(17)12-23-26/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone?
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone has a molecular weight of 463.95 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-methylsulfonylpyrazolo[4,5-c]pyridin-1-yl)ethanone is sourced from PubChem (CID 67103947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).