1-(2-Chlorophenyl)-1,5-dihydro-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-4H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID: 135541419
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| Compound Synonyms | BAY 73-6691, 794568-92-6, BAY-73-6691, (R)-Bay-73-6691, UNII-80ZTV3INTW, 80ZTV3INTW, 4H-Pyrazolo(3,4-d)pyrimidin-4-one, 1-(2-chlorophenyl)-1,5-dihydro-6-((2R)-3,3,3-trifluoro-2-methylpropyl)-, DTXSID501028165, 1-(2-Chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidine-4-one, 1-(2-Chlorophenyl)-1,5-dihydro-6-((2R)-3,3,3-trifluoro-2-methylpropyl)-4H-pyrazolo(3,4-d)pyrimidin-4-one, 1-(2-chlorophenyl)-1,5-dihydro-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-4H-pyrazolo[3,4-d]pyrimidin-4-one, 1-(2-chlorophenyl)-6-((2R)-3,3,3-trifluoro-2-methylpropyl)-1,5-dihydro-4H-pyrazolo(3,4-d)pyrimidine-4-one, 1-(2-Chlorophenyl)-6-[(2r)-3,3,3-Trifluoro-2-Methylpropyl]-1,7-Dihydro-4h-Pyrazolo[3,4-D]pyrimidin-4-One, 1-(2-CHLOROPHENYL)-6-[(2R)-3,3,3-TRIFLUORO-2-METHYLPROPYL]-5H-PYRAZOLO[3,4-D]PYRIMIDIN-4-ONE, WDJDFFUFZOPSJA-MRVPVSSYSA-N, SCHEMBL534220, CHEBI:231440, DTXCID101513748, BCP20762, BAY736691, MFCD08705319, AKOS040732551, BAY 736691, NCGC00165747-01, 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-2H-pyrazolo[3,4-d]pyrimidin-4-one, FB159390, MS-25592, HY-104028, CS-0025654, G13525, BAY 73-6691, >=98% (HPLC), powder, 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, 622-056-0 |
|---|---|
| Topological Polar Surface Area | 59.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 1-(2-chlorophenyl)-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT4736 |
| Xlogp | 3.5 |
| Molecular Formula | C15H12ClF3N4O |
| Prediction Swissadme | 1.0 |
| Inchi Key | FFPXPXOAFQCNBS-MRVPVSSYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.418 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.581 |
| Compound Name | 1-(2-Chlorophenyl)-1,5-dihydro-6-[(2R)-3,3,3-trifluoro-2-methylpropyl]-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.065 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.065 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.73 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.179757 |
| Inchi | InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m1/s1 |
| Smiles | C[C@H](CC1=NC2=C(C=NN2C3=CC=CC=C3Cl)C(=O)N1)C(F)(F)F |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients