[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C21H21F3N5O+ — CID 7127371

IUPAC[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CC[NH+]2CCC[C@H]2C1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)18-11-16(14-5-2-1-3-6-14)25-19-12-17(26-29(18)19)20(30)28-10-9-27-8-4-7-15(27)13-28/h1-3,5-6,11-12,15H,4,7-10,13H2/p+1/t15-/m0/s1
InChIKeyDKBNJAUUKBWPGF-HNNXBMFYSA-O
MW416.43 g/mol
LogP1.92
Rot. Bonds2

About [(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 7127371) has the molecular formula C21H21F3N5O+ and a molecular weight of 416.43 g/mol. Its IUPAC name is [(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

Compound Name[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
PubChem CID7127371
Molecular FormulaC21H21F3N5O+
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Name[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILESO=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CC[NH+]2CCC[C@H]2C1
InChIInChI=1S/C21H20F3N5O/c22-21(23,24)18-11-16(14-5-2-1-3-6-14)25-19-12-17(26-29(18)19)20(30)28-10-9-27-8-4-7-15(27)13-28/h1-3,5-6,11-12,15H,4,7-10,13H2/p+1/t15-/m0/s1
InChIKeyDKBNJAUUKBWPGF-HNNXBMFYSA-O
XLogP1.92
TPSA54.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone with MolForge

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Related Compounds

3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 91175371
5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 655493
3,4-dihydro-1H-isoquinolin-2-yl-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1219631
(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 2975894
2-methyl-1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]azocane-5-carboxylic acid
CID 143022828
(4-aminopiperidin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 135300427
[5-(4-nitrophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-piperidin-1-ylmethanone
CID 1111292
[5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 1113980
[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4770230
(4-benzhydrylpiperazin-4-ium-1-yl)-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 5189059
azepan-1-yl-(7-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-2-yl)methanone
CID 744096
[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2-methylpiperidin-1-yl)methanone
CID 2872139

Frequently Asked Questions

What is the IUPAC name of [(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The IUPAC name of [(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 7127371) is [(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.
What is the SMILES notation for [(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The canonical SMILES for [(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CC[NH+]2CCC[C@H]2C1.
What is the InChIKey of [(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
The InChIKey is DKBNJAUUKBWPGF-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H20F3N5O/c22-21(23,24)18-11-16(14-5-2-1-3-6-14)25-19-12-17(26-29(18)19)20(30)28-10-9-27-8-4-7-15(27)13-28/h1-3,5-6,11-12,15H,4,7-10,13H2/p+1/t15-/m0/s1.
What are the key properties of [(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?
[(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 416.43 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 7127371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).