(3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

C20H21N3O2 — CID 11893047

IUPAC(3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccccc3)NN(Cc3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C20H21N3O2/c1-2-22-19(24)16-17(15-11-7-4-8-12-15)21-23(18(16)20(22)25)13-14-9-5-3-6-10-14/h3-12,16-18,21H,2,13H2,1H3/t16-,17+,18-/m0/s1
InChIKeyFAALHDIIFHNNBL-KSZLIROESA-N
MW335.41 g/mol
LogP2.12
Rot. Bonds4

About (3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione

(3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (PubChem CID 11893047) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is (3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
PubChem CID11893047
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name(3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccccc3)NN(Cc3ccccc3)[C@@H]2C1=O
InChIInChI=1S/C20H21N3O2/c1-2-22-19(24)16-17(15-11-7-4-8-12-15)21-23(18(16)20(22)25)13-14-9-5-3-6-10-14/h3-12,16-18,21H,2,13H2,1H3/t16-,17+,18-/m0/s1
InChIKeyFAALHDIIFHNNBL-KSZLIROESA-N
XLogP2.12
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 99803975
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CID 3922692
(3aR,6S,6aS)-2-ethyl-6-phenyl-5-propan-2-yl-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-1,3,4-trione
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(1S,3R,3aS,6aR)-1'-benzyl-5-ethyl-1-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-piperidine]-2',4,6-trione;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione (CID 11893047) is (3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is CCN1C(=O)[C@H]2[C@@H](c3ccccc3)NN(Cc3ccccc3)[C@@H]2C1=O.
What is the InChIKey of (3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
The InChIKey is FAALHDIIFHNNBL-KSZLIROESA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-22-19(24)16-17(15-11-7-4-8-12-15)21-23(18(16)20(22)25)13-14-9-5-3-6-10-14/h3-12,16-18,21H,2,13H2,1H3/t16-,17+,18-/m0/s1.
What are the key properties of (3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione?
(3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione has a molecular weight of 335.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-1-benzyl-5-ethyl-3-phenyl-2,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrazole-4,6-dione is sourced from PubChem (CID 11893047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).