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

C26H21N3O3 — CID 12004497

IUPAC(3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3C(C(=O)C(c4ccccc4)c4ccccc4)=NN[C@@H]3C2=O)cc1
InChIInChI=1S/C26H21N3O3/c1-16-12-14-19(15-13-16)29-25(31)21-22(27-28-23(21)26(29)32)24(30)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,20-21,23,28H,1H3/t21-,23+/m1/s1
InChIKeyUPGCEOUJBIHTMY-GGAORHGYSA-N
MW423.47 g/mol
LogP3.21
Rot. Bonds5

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

(3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 12004497) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is (3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID12004497
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name(3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCc1ccc(N2C(=O)[C@@H]3C(C(=O)C(c4ccccc4)c4ccccc4)=NN[C@@H]3C2=O)cc1
InChIInChI=1S/C26H21N3O3/c1-16-12-14-19(15-13-16)29-25(31)21-22(27-28-23(21)26(29)32)24(30)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,20-21,23,28H,1H3/t21-,23+/m1/s1
InChIKeyUPGCEOUJBIHTMY-GGAORHGYSA-N
XLogP3.21
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.21
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 (3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (CID 12004497) is (3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is Cc1ccc(N2C(=O)[C@@H]3C(C(=O)C(c4ccccc4)c4ccccc4)=NN[C@@H]3C2=O)cc1.
What is the InChIKey of (3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is UPGCEOUJBIHTMY-GGAORHGYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-16-12-14-19(15-13-16)29-25(31)21-22(27-28-23(21)26(29)32)24(30)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,20-21,23,28H,1H3/t21-,23+/m1/s1.
What are the key properties of (3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
(3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 423.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3-(2,2-diphenylacetyl)-5-(4-methylphenyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 12004497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).