(3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

C19H17N3O3 — CID 1251429

IUPAC(3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1ccc(C2=NN(Cc3ccccc3)[C@@H]3C(=O)NC(=O)[C@H]23)cc1
InChIInChI=1S/C19H17N3O3/c1-25-14-9-7-13(8-10-14)16-15-17(19(24)20-18(15)23)22(21-16)11-12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3,(H,20,23,24)/t15-,17+/m1/s1
InChIKeyJYSDLZYVHVCVBI-WBVHZDCISA-N
MW335.36 g/mol
LogP1.56
Rot. Bonds4

About (3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione

(3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 1251429) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID1251429
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCOc1ccc(C2=NN(Cc3ccccc3)[C@@H]3C(=O)NC(=O)[C@H]23)cc1
InChIInChI=1S/C19H17N3O3/c1-25-14-9-7-13(8-10-14)16-15-17(19(24)20-18(15)23)22(21-16)11-12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3,(H,20,23,24)/t15-,17+/m1/s1
InChIKeyJYSDLZYVHVCVBI-WBVHZDCISA-N
XLogP1.56
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.56
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

(3aS,6aR)-1-benzyl-3-[4-(dimethylamino)phenyl]-5-methyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
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5-benzyl-8-(4-methoxyphenyl)-1-methyl-4a,9a-dihydropurino[8,9-c][1,2,4]triazole-2,4-dione
CID 74770053
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98199275
2-benzyl-4-(4-methoxyphenyl)pyridazin-3-one
CID 56927385
2-benzyl-4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyridazin-3-one
CID 10221746
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
CID 166447403
(1R,2R,6R,7R)-4-benzyl-8,9-bis(4-methoxyphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 100877668
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
1-benzyl-3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenylimidazolidin-2-one
CID 3843715
(5E)-1-benzyl-5-[(4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 25185443
3-[(4-methoxyphenyl)methyl]-4-phenyl-6,6-bis(trifluoromethyl)-1H-1,3,5-triazin-2-one
CID 17344461
(2R)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94072850

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 1251429) is (3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is COc1ccc(C2=NN(Cc3ccccc3)[C@@H]3C(=O)NC(=O)[C@H]23)cc1.
What is the InChIKey of (3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is JYSDLZYVHVCVBI-WBVHZDCISA-N. The full InChI is InChI=1S/C19H17N3O3/c1-25-14-9-7-13(8-10-14)16-15-17(19(24)20-18(15)23)22(21-16)11-12-5-3-2-4-6-12/h2-10,15,17H,11H2,1H3,(H,20,23,24)/t15-,17+/m1/s1.
What are the key properties of (3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 335.36 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 1251429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).