2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane

C22H29Cl2F3N4O2 — CID 142843297

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane
SMILESCC.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Cl)c(OC(C)C)c2)CC1
InChIInChI=1S/C20H23Cl2F3N4O2.C2H6/c1-12(2)31-16-10-14(4-5-15(16)21)27-6-8-28(9-7-27)17(30)11-29-13(3)18(22)19(26-29)20(23,24)25;1-2/h4-5,10,12H,6-9,11H2,1-3H3;1-2H3
InChIKeyWSPALKNFEWILAI-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.68
Rot. Bonds5

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane (PubChem CID 142843297) has the molecular formula C22H29Cl2F3N4O2 and a molecular weight of 509.40 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane
PubChem CID142843297
Molecular FormulaC22H29Cl2F3N4O2
Molecular Weight509.40 g/mol
Exact Mass508.16
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane
SMILESCC.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Cl)c(OC(C)C)c2)CC1
InChIInChI=1S/C20H23Cl2F3N4O2.C2H6/c1-12(2)31-16-10-14(4-5-15(16)21)27-6-8-28(9-7-27)17(30)11-29-13(3)18(22)19(26-29)20(23,24)25;1-2/h4-5,10,12H,6-9,11H2,1-3H3;1-2H3
InChIKeyWSPALKNFEWILAI-UHFFFAOYSA-N
XLogP5.68
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane?
The IUPAC name of 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) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane is CC.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(c2ccc(Cl)c(OC(C)C)c2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane?
The InChIKey is WSPALKNFEWILAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2F3N4O2.C2H6/c1-12(2)31-16-10-14(4-5-15(16)21)27-6-8-28(9-7-27)17(30)11-29-13(3)18(22)19(26-29)20(23,24)25;1-2/h4-5,10,12H,6-9,11H2,1-3H3;1-2H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane has a molecular weight of 509.40 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane is sourced from PubChem (CID 142843297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).