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

C19H21Cl2F3N4O3 — CID 71718022

IUPAC1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(CO)c1Cl
InChIInChI=1S/C19H21Cl2F3N4O3/c1-11-16(20)18(19(22,23)24)25-28(11)9-15(30)27-5-3-26(4-6-27)13-7-12(10-29)17(21)14(8-13)31-2/h7-8,29H,3-6,9-10H2,1-2H3
InChIKeyZOYYBFIYIQLFAU-UHFFFAOYSA-N
MW481.30 g/mol
LogP3.37
Rot. Bonds5

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

1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 71718022) has the molecular formula C19H21Cl2F3N4O3 and a molecular weight of 481.30 g/mol. Its IUPAC name is 1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID71718022
Molecular FormulaC19H21Cl2F3N4O3
Molecular Weight481.30 g/mol
Exact Mass480.09
IUPAC Name1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(CO)c1Cl
InChIInChI=1S/C19H21Cl2F3N4O3/c1-11-16(20)18(19(22,23)24)25-28(11)9-15(30)27-5-3-26(4-6-27)13-7-12(10-29)17(21)14(8-13)31-2/h7-8,29H,3-6,9-10H2,1-2H3
InChIKeyZOYYBFIYIQLFAU-UHFFFAOYSA-N
XLogP3.37
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-Chloro-3-methoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070989
2-[5-(Aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 11236656
2-[4-Chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 11351191
1-[4-(4-Chloro-3-ethoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070983
1-[4-(4-Chloro-3-isopropoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070984
1-[2-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 57840302
2-[4-Chloro-3-(hydroxymethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840315
1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840363
N-[[4-chloro-2-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyrazol-3-yl]methyl]acetamide
CID 57840380
2-(4-Chloro-3,5-dimethylpyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840427
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-propan-2-ylpyrazol-1-yl)ethanone
CID 57840435
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-fluoro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840437

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 71718022) is 1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2)cc(CO)c1Cl.
What is the InChIKey of 1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is ZOYYBFIYIQLFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2F3N4O3/c1-11-16(20)18(19(22,23)24)25-28(11)9-15(30)27-5-3-26(4-6-27)13-7-12(10-29)17(21)14(8-13)31-2/h7-8,29H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 481.30 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-3-(hydroxymethyl)-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 71718022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).