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

C26H21N3O3 — CID 98199550

IUPAC(3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C(C1=NN[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21N3O3/c30-24(20(18-12-6-2-7-13-18)19-14-8-3-9-15-19)22-21-23(28-27-22)26(32)29(25(21)31)16-17-10-4-1-5-11-17/h1-15,20-21,23,28H,16H2/t21-,23-/m0/s1
InChIKeyWVPCNPCGPJGYDE-GMAHTHKFSA-N
MW423.47 g/mol
LogP2.90
Rot. Bonds6

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

(3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 98199550) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID98199550
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name(3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
SMILESO=C(C1=NN[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21N3O3/c30-24(20(18-12-6-2-7-13-18)19-14-8-3-9-15-19)22-21-23(28-27-22)26(32)29(25(21)31)16-17-10-4-1-5-11-17/h1-15,20-21,23,28H,16H2/t21-,23-/m0/s1
InChIKeyWVPCNPCGPJGYDE-GMAHTHKFSA-N
XLogP2.90
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079872
ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542314
5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 3760370
(3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 124546740
4-[(3aR,6aR)-3-(2,2-diphenylacetyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
CID 6556365
(3R,4R)-1-benzyl-3,4-dihydroxypyrrolidine-2,5-dione
CID 729946
benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3271602
1-benzyl-3,4-bis(trimethylsilyl)pyrrolidine-2,5-dione
CID 10544651
5-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 177172129
(3aR,6aS)-5-benzyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[2,3-c]pyrrole-4,6-dione
CID 118487994
benzyl 5-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3157105
(3aR,6aS)-5-benzyl-3-(4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7613167

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione (CID 98199550) is (3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is O=C(C1=NN[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is WVPCNPCGPJGYDE-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H21N3O3/c30-24(20(18-12-6-2-7-13-18)19-14-8-3-9-15-19)22-21-23(28-27-22)26(32)29(25(21)31)16-17-10-4-1-5-11-17/h1-15,20-21,23,28H,16H2/t21-,23-/m0/s1.
What are the key properties of (3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione?
(3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 423.47 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 98199550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).