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

C17H24F3N5O — CID 138375129

IUPAC6-(dimethylamino)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1NN(C(C)c2ccc(C(F)(F)F)cc2)C2NC(N(C)C)NC(=O)C12
InChIInChI=1S/C17H24F3N5O/c1-9-13-14(21-16(24(3)4)22-15(13)26)25(23-9)10(2)11-5-7-12(8-6-11)17(18,19)20/h5-10,13-14,16,21,23H,1-4H3,(H,22,26)
InChIKeyUUHYBBYHKGATQQ-UHFFFAOYSA-N
MW371.41 g/mol
LogP1.48
Rot. Bonds3

About 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

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 (PubChem CID 138375129) has the molecular formula C17H24F3N5O and a molecular weight of 371.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(dimethylamino)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID138375129
Molecular FormulaC17H24F3N5O
Molecular Weight371.41 g/mol
Exact Mass371.19
IUPAC Name6-(dimethylamino)-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1NN(C(C)c2ccc(C(F)(F)F)cc2)C2NC(N(C)C)NC(=O)C12
InChIInChI=1S/C17H24F3N5O/c1-9-13-14(21-16(24(3)4)22-15(13)26)25(23-9)10(2)11-5-7-12(8-6-11)17(18,19)20/h5-10,13-14,16,21,23H,1-4H3,(H,22,26)
InChIKeyUUHYBBYHKGATQQ-UHFFFAOYSA-N
XLogP1.48
TPSA59.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-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
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
1-[cyclopropyl-[4-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-6-(dimethylamino)-3-(hydroxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138375175
3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine
CID 86887618
2,5-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 64978991
6-[2-(5-methoxypyrimidin-2-yl)cyclobutyl]-4-oxo-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidine-3-carbonitrile
CID 156600369
1-[1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]imidazolidin-2-one
CID 95159594
2,5-di(cyclobutyl)-6-oxo-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-diazinane-4-carboxamide
CID 139268259
2-[2-[4-(trifluoromethyl)phenyl]propyl]-2,3-dihydro-1H-imidazole
CID 177016254
6-cyclopentyl-3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106763

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1NN(C(C)c2ccc(C(F)(F)F)cc2)C2NC(N(C)C)NC(=O)C12.
What is the InChIKey of 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?
The InChIKey is UUHYBBYHKGATQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N5O/c1-9-13-14(21-16(24(3)4)22-15(13)26)25(23-9)10(2)11-5-7-12(8-6-11)17(18,19)20/h5-10,13-14,16,21,23H,1-4H3,(H,22,26).
What are the key properties of 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?
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 has a molecular weight of 371.41 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138375129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).