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

C21H28ClF3N4O — CID 142843212

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane
SMILESCC.Cc1cccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2C)c1
InChIInChI=1S/C19H22ClF3N4O.C2H6/c1-12-5-4-6-15(9-12)26-8-7-25(10-13(26)2)16(28)11-27-14(3)17(20)18(24-27)19(21,22)23;1-2/h4-6,9,13H,7-8,10-11H2,1-3H3;1-2H3
InChIKeySEUNFZFLZZVKFO-UHFFFAOYSA-N
MW444.93 g/mol
LogP4.94
Rot. Bonds3

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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane (PubChem CID 142843212) has the molecular formula C21H28ClF3N4O and a molecular weight of 444.93 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane
PubChem CID142843212
Molecular FormulaC21H28ClF3N4O
Molecular Weight444.93 g/mol
Exact Mass444.19
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane
SMILESCC.Cc1cccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2C)c1
InChIInChI=1S/C19H22ClF3N4O.C2H6/c1-12-5-4-6-15(9-12)26-8-7-25(10-13(26)2)16(28)11-27-14(3)17(20)18(24-27)19(21,22)23;1-2/h4-6,9,13H,7-8,10-11H2,1-3H3;1-2H3
InChIKeySEUNFZFLZZVKFO-UHFFFAOYSA-N
XLogP4.94
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane (CID 142843212) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane is CC.Cc1cccc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)CC2C)c1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane?
The InChIKey is SEUNFZFLZZVKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4O.C2H6/c1-12-5-4-6-15(9-12)26-8-7-25(10-13(26)2)16(28)11-27-14(3)17(20)18(24-27)19(21,22)23;1-2/h4-6,9,13H,7-8,10-11H2,1-3H3;1-2H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane has a molecular weight of 444.93 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane is sourced from PubChem (CID 142843212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).