6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C17H20F6N4O2 — CID 138375165

IUPAC6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1)N1NC(C(F)(F)F)C2C(=O)NC(O)NC21
InChIInChI=1S/C17H20F6N4O2/c1-7(2)11(8-3-5-9(6-4-8)16(18,19)20)27-13-10(12(26-27)17(21,22)23)14(28)25-15(29)24-13/h3-7,10-13,15,24,26,29H,1-2H3,(H,25,28)
InChIKeyPPXKQPWGLAMKPR-UHFFFAOYSA-N
MW426.36 g/mol
LogP2.09
Rot. Bonds3

About 6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 138375165) has the molecular formula C17H20F6N4O2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375165
Molecular FormulaC17H20F6N4O2
Molecular Weight426.36 g/mol
Exact Mass426.15
IUPAC Name6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1)N1NC(C(F)(F)F)C2C(=O)NC(O)NC21
InChIInChI=1S/C17H20F6N4O2/c1-7(2)11(8-3-5-9(6-4-8)16(18,19)20)27-13-10(12(26-27)17(21,22)23)14(28)25-15(29)24-13/h3-7,10-13,15,24,26,29H,1-2H3,(H,25,28)
InChIKeyPPXKQPWGLAMKPR-UHFFFAOYSA-N
XLogP2.09
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

6-hydroxy-1-[1-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375154
6-(dimethylamino)-3-(trifluoromethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375168
3-(2,2-difluoroethyl)-6-hydroxy-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375141
6-(dimethylamino)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375129
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875027
3-(hydroxymethyl)-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-7H-pyrazolo[5,4-d]pyrimidine-4,6-dione
CID 137067312
(2R,5S)-2,5-dimethyl-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 170433724
5-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 62478264
2,5-di(cyclobutyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
CID 139268259
(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 154498751
1-[(2R)-3-methylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 70880900
2-[2-[4-(trifluoromethyl)phenyl]propyl]-2,3-dihydro-1H-imidazole
CID 177016254

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 138375165) is 6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is CC(C)C(c1ccc(C(F)(F)F)cc1)N1NC(C(F)(F)F)C2C(=O)NC(O)NC21.
What is the InChIKey of 6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is PPXKQPWGLAMKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6N4O2/c1-7(2)11(8-3-5-9(6-4-8)16(18,19)20)27-13-10(12(26-27)17(21,22)23)14(28)25-15(29)24-13/h3-7,10-13,15,24,26,29H,1-2H3,(H,25,28).
What are the key properties of 6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 426.36 g/mol, XLogP of 2.09, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[2-methyl-1-[4-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138375165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).