1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine

C20H35F3N4 — CID 142466638

IUPAC1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESCCC[C@H](C)c1c(CN2CCN(CC(F)(F)F)CC2)nn(C)c1C(C)(C)C
InChIInChI=1S/C20H35F3N4/c1-7-8-15(2)17-16(24-25(6)18(17)19(3,4)5)13-26-9-11-27(12-10-26)14-20(21,22)23/h15H,7-14H2,1-6H3/t15-/m0/s1
InChIKeyYCKSJEZOJJYGGR-HNNXBMFYSA-N
MW388.52 g/mol
LogP4.30
Rot. Bonds6

About 1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine

1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 142466638) has the molecular formula C20H35F3N4 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID142466638
Molecular FormulaC20H35F3N4
Molecular Weight388.52 g/mol
Exact Mass388.28
IUPAC Name1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESCCC[C@H](C)c1c(CN2CCN(CC(F)(F)F)CC2)nn(C)c1C(C)(C)C
InChIInChI=1S/C20H35F3N4/c1-7-8-15(2)17-16(24-25(6)18(17)19(3,4)5)13-26-9-11-27(12-10-26)14-20(21,22)23/h15H,7-14H2,1-6H3/t15-/m0/s1
InChIKeyYCKSJEZOJJYGGR-HNNXBMFYSA-N
XLogP4.30
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine with MolForge

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Related Compounds

US11028083, Example 21
CID 139456561
5-tert-butyl-1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 57559211
3-Tert-butyl-2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazole
CID 58720021
5-ethyl-1-methyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 71029829
4-Cyclopropyl-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 71204299
5-methyl-1-propan-2-yl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 90162166
4-Cyclopropyl-5-(difluoromethyl)-3-(1-fluoroethyl)-1-propan-2-ylpyrazole
CID 90162241
4-(2-Methylbutan-2-yl)-1-propan-2-yl-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
CID 90162258
1,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 90167824
4-(3,3-Dimethylheptan-4-yl)-1,5-dimethyl-3-(trifluoromethyl)pyrazole
CID 90167984
4-Tert-butyl-3,5-dicyclopropyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 117618559
4-Cyclopentyl-1-ethyl-5-methyl-3-(trifluoromethyl)pyrazole
CID 118153105

Frequently Asked Questions

What is the IUPAC name of 1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine (CID 142466638) is 1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine is CCC[C@H](C)c1c(CN2CCN(CC(F)(F)F)CC2)nn(C)c1C(C)(C)C.
What is the InChIKey of 1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is YCKSJEZOJJYGGR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H35F3N4/c1-7-8-15(2)17-16(24-25(6)18(17)19(3,4)5)13-26-9-11-27(12-10-26)14-20(21,22)23/h15H,7-14H2,1-6H3/t15-/m0/s1.
What are the key properties of 1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine?
1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 388.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-tert-butyl-1-methyl-4-[(2S)-pentan-2-yl]pyrazol-3-yl]methyl]-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 142466638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).