1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C19H20Cl2F3N3O2 — CID 24863461

IUPAC1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCC(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C19H20Cl2F3N3O2/c1-11-17(21)18(19(22,23)24)25-27(11)10-15(28)12-5-7-26(8-6-12)13-3-4-14(20)16(9-13)29-2/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyLGGNZULZVXLGDC-UHFFFAOYSA-N
MW450.29 g/mol
LogP5.01
Rot. Bonds5

About 1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 24863461) has the molecular formula C19H20Cl2F3N3O2 and a molecular weight of 450.29 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID24863461
Molecular FormulaC19H20Cl2F3N3O2
Molecular Weight450.29 g/mol
Exact Mass449.09
IUPAC Name1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCC(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C19H20Cl2F3N3O2/c1-11-17(21)18(19(22,23)24)25-27(11)10-15(28)12-5-7-26(8-6-12)13-3-4-14(20)16(9-13)29-2/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyLGGNZULZVXLGDC-UHFFFAOYSA-N
XLogP5.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.29
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843297
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-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane
CID 142843343
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-[(3R)-3-(butoxymethyl)-4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70851829
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
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-5-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 21070987
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 70829636
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-[(3S)-4-(3-methoxy-4-methylphenyl)-3-methylpiperazin-1-yl]ethanone
CID 163792870

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 24863461) is 1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cc(N2CCC(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)ccc1Cl.
What is the InChIKey of 1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is LGGNZULZVXLGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2F3N3O2/c1-11-17(21)18(19(22,23)24)25-27(11)10-15(28)12-5-7-26(8-6-12)13-3-4-14(20)16(9-13)29-2/h3-4,9,12H,5-8,10H2,1-2H3.
What are the key properties of 1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 450.29 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 24863461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).