2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

C20H26Cl2N4O3 — CID 11351191

IUPAC2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(C)(C)O)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C20H26Cl2N4O3/c1-13-18(22)19(20(2,3)28)23-26(13)12-17(27)25-9-7-24(8-10-25)14-5-6-15(21)16(11-14)29-4/h5-6,11,28H,7-10,12H2,1-4H3
InChIKeyCOYLRJDCJLFLMR-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.08
Rot. Bonds5

About 2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 11351191) has the molecular formula C20H26Cl2N4O3 and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID11351191
Molecular FormulaC20H26Cl2N4O3
Molecular Weight441.36 g/mol
Exact Mass440.14
IUPAC Name2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(C)(C)O)c(Cl)c3C)CC2)ccc1Cl
InChIInChI=1S/C20H26Cl2N4O3/c1-13-18(22)19(20(2,3)28)23-26(13)12-17(27)25-9-7-24(8-10-25)14-5-6-15(21)16(11-14)29-4/h5-6,11,28H,7-10,12H2,1-4H3
InChIKeyCOYLRJDCJLFLMR-UHFFFAOYSA-N
XLogP3.08
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.08
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
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
2-(3-Amino-4-chloro-5-methyl-pyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)-piperazin-1-yl]-ethanone
CID 21071046
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone
CID 57840192
2-(3-Bromo-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840282
4-Chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile
CID 57840295
1-[2-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 57840302
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methylpyrazol-1-yl)ethanone
CID 57840312
2-[4-Chloro-3-(hydroxymethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840315
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840356

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (CID 11351191) is 2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C(C)(C)O)c(Cl)c3C)CC2)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is COYLRJDCJLFLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4O3/c1-13-18(22)19(20(2,3)28)23-26(13)12-17(27)25-9-7-24(8-10-25)14-5-6-15(21)16(11-14)29-4/h5-6,11,28H,7-10,12H2,1-4H3.
What are the key properties of 2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 441.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 11351191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).