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

C21H28ClF3N4O — CID 5082262

IUPAC1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H28ClF3N4O/c1-13-18(22)19(21(23,24)25)26-29(13)12-17(30)27-2-4-28(5-3-27)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-12H2,1H3
InChIKeyZZONEMKGSZAFDE-UHFFFAOYSA-N
MW444.93 g/mol
LogP3.98
Rot. Bonds3

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

1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 5082262) has the molecular formula C21H28ClF3N4O and a molecular weight of 444.93 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID5082262
Molecular FormulaC21H28ClF3N4O
Molecular Weight444.93 g/mol
Exact Mass444.19
IUPAC Name1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H28ClF3N4O/c1-13-18(22)19(21(23,24)25)26-29(13)12-17(30)27-2-4-28(5-3-27)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-12H2,1H3
InChIKeyZZONEMKGSZAFDE-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 5082262) is 1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCN(C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is ZZONEMKGSZAFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClF3N4O/c1-13-18(22)19(21(23,24)25)26-29(13)12-17(30)27-2-4-28(5-3-27)20-9-14-6-15(10-20)8-16(7-14)11-20/h14-16H,2-12H2,1H3.
What are the key properties of 1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 444.93 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 5082262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).