1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone

C21H23Cl2FN6O3 — CID 143061525

IUPAC1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(CCc4ncon4)c(Cl)c3C)CC2)c(F)cc1Cl
InChIInChI=1S/C21H23Cl2FN6O3/c1-13-21(23)16(3-4-19-25-12-33-27-19)26-30(13)11-20(31)29-7-5-28(6-8-29)17-10-18(32-2)14(22)9-15(17)24/h9-10,12H,3-8,11H2,1-2H3
InChIKeyAEZUMFMDMKBKFX-UHFFFAOYSA-N
MW497.36 g/mol
LogP3.16
Rot. Bonds7

About 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone

1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone (PubChem CID 143061525) has the molecular formula C21H23Cl2FN6O3 and a molecular weight of 497.36 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone
PubChem CID143061525
Molecular FormulaC21H23Cl2FN6O3
Molecular Weight497.36 g/mol
Exact Mass496.12
IUPAC Name1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(CCc4ncon4)c(Cl)c3C)CC2)c(F)cc1Cl
InChIInChI=1S/C21H23Cl2FN6O3/c1-13-21(23)16(3-4-19-25-12-33-27-19)26-30(13)11-20(31)29-7-5-28(6-8-29)17-10-18(32-2)14(22)9-15(17)24/h9-10,12H,3-8,11H2,1-2H3
InChIKeyAEZUMFMDMKBKFX-UHFFFAOYSA-N
XLogP3.16
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone with MolForge

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Related Compounds

5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde
CID 143061571
1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 76580137
1-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071087
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;methyl 5-chloro-2-[4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzoate;methyl 5-chloro-4-methoxy-2-piperazin-1-ylbenzoate
CID 159956520
1-[4-[4-chloro-2-(2-iminoacetyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 90946095
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843262
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-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 113080545
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-[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-(2-methoxyphenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 35293166
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-(3-iodopyrazolo[4,3-b]pyridin-1-yl)ethanone
CID 142790176

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone (CID 143061525) is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(CCc4ncon4)c(Cl)c3C)CC2)c(F)cc1Cl.
What is the InChIKey of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone?
The InChIKey is AEZUMFMDMKBKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN6O3/c1-13-21(23)16(3-4-19-25-12-33-27-19)26-30(13)11-20(31)29-7-5-28(6-8-29)17-10-18(32-2)14(22)9-15(17)24/h9-10,12H,3-8,11H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone?
1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone has a molecular weight of 497.36 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 143061525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).