(3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione

C13H8F5N3O2 — CID 122214515

IUPAC(3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1[C@H]2C(C(F)(F)C(F)(F)F)=NN[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C13H8F5N3O2/c14-12(15,13(16,17)18)9-7-8(19-20-9)11(23)21(10(7)22)6-4-2-1-3-5-6/h1-5,7-8,19H/t7-,8-/m1/s1
InChIKeyZNPAXAPHPPZAOI-HTQZYQBOSA-N
MW333.22 g/mol
LogP1.70
Rot. Bonds2

About (3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione

(3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 122214515) has the molecular formula C13H8F5N3O2 and a molecular weight of 333.22 g/mol. Its IUPAC name is (3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID122214515
Molecular FormulaC13H8F5N3O2
Molecular Weight333.22 g/mol
Exact Mass333.05
IUPAC Name(3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C1[C@H]2C(C(F)(F)C(F)(F)F)=NN[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C13H8F5N3O2/c14-12(15,13(16,17)18)9-7-8(19-20-9)11(23)21(10(7)22)6-4-2-1-3-5-6/h1-5,7-8,19H/t7-,8-/m1/s1
InChIKeyZNPAXAPHPPZAOI-HTQZYQBOSA-N
XLogP1.70
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-5-phenyl-3-(pyridine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 1399626
2-[3-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]-3-oxopropyl]isoindole-1,3-dione
CID 12004442
(3aR,6aR)-3-(3,6-dichloropyridine-2-carbonyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 1258457
3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 3270221
benzyl (3aR,6aR)-5-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7209876
4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
CID 6556365
ethyl (3aS,6aS)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1489839
benzyl 5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3157105
methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542377
ethyl (3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079875
(3aR,6aS)-3-(4-fluorophenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7707902
(3aR,6aR)-3-(furan-2-carbonyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 671476

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (CID 122214515) is (3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is O=C1[C@H]2C(C(F)(F)C(F)(F)F)=NN[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is ZNPAXAPHPPZAOI-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H8F5N3O2/c14-12(15,13(16,17)18)9-7-8(19-20-9)11(23)21(10(7)22)6-4-2-1-3-5-6/h1-5,7-8,19H/t7-,8-/m1/s1.
What are the key properties of (3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
(3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 333.22 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 122214515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).