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[4-(1-adamantyl)-1-piperazinyl]-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]methanone
SpectraBase Compound ID CS0kwErqolZ
InChI InChI=1S/C29H30F3N5O3/c30-29(31,32)25-11-21(20-1-2-23-24(10-20)40-16-39-23)33-26-12-22(34-37(25)26)27(38)35-3-5-36(6-4-35)28-13-17-7-18(14-28)9-19(8-17)15-28/h1-2,10-12,17-19H,3-9,13-16H2/t17-,18+,19-,28-
InChIKey PEJYZEIQQHOZSR-AADAIPAGSA-N
Mol Weight 553.59 g/mol
Molecular Formula C29H30F3N5O3
Exact Mass 553.230074 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID JpJVfQGpHCW
Name [4-(1-adamantyl)-1-piperazinyl]-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinyl]methanone
Alternate Name(s) [4-(1-adamantyl)piperazin-1-yl]-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone [4-(1-adamantyl)piperazino]-[5-(1,3-benzodioxol-5-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H30F3N5O3
InChI InChI=1S/C29H30F3N5O3/c30-29(31,32)25-11-21(20-1-2-23-24(10-20)40-16-39-23)33-26-12-22(34-37(25)26)27(38)35-3-5-36(6-4-35)28-13-17-7-18(14-28)9-19(8-17)15-28/h1-2,10-12,17-19H,3-9,13-16H2/t17-,18+,19-,28-
InChIKey PEJYZEIQQHOZSR-AADAIPAGSA-N
Molecular Weight 553.586 g/mol
SMILES C1[C@]2(CC3(N4CCN(C(c5n[n]6C(=CC(=Nc6c5)c5cc6OCOc6cc5)C(F)(F)F)=O)CC4)C[C@@]1(C[C@](C3)(C2)[H])[H])[H]
SPLASH splash10-002u-3911000000-b10e3147dd1acf3458ca
Wiley ID 1443484