3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione

C25H18FN3O3 — CID 3270221

IUPAC3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C(C1=NNC2C(=O)N(c3cccc(F)c3)C(=O)C12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H18FN3O3/c26-17-12-7-13-18(14-17)29-24(31)20-21(27-28-22(20)25(29)32)23(30)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19-20,22,28H
InChIKeyLCVHSTJDFPPEGS-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.04
Rot. Bonds5

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

3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 3270221) has the molecular formula C25H18FN3O3 and a molecular weight of 427.44 g/mol. Its IUPAC name is 3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID3270221
Molecular FormulaC25H18FN3O3
Molecular Weight427.44 g/mol
Exact Mass427.13
IUPAC Name3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C(C1=NNC2C(=O)N(c3cccc(F)c3)C(=O)C12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H18FN3O3/c26-17-12-7-13-18(14-17)29-24(31)20-21(27-28-22(20)25(29)32)23(30)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19-20,22,28H
InChIKeyLCVHSTJDFPPEGS-UHFFFAOYSA-N
XLogP3.04
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of 3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (CID 3270221) is 3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for 3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for 3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is O=C(C1=NNC2C(=O)N(c3cccc(F)c3)C(=O)C12)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is LCVHSTJDFPPEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3/c26-17-12-7-13-18(14-17)29-24(31)20-21(27-28-22(20)25(29)32)23(30)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19-20,22,28H.
What are the key properties of 3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 427.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diphenylacetyl)-5-(3-fluorophenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 3270221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).