ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C21H21N3O4 — CID 134925582

IUPACethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)[C@]1(C)NN(c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C21H21N3O4/c1-3-28-20(27)21(2)16-17(24(22-21)15-12-8-5-9-13-15)19(26)23(18(16)25)14-10-6-4-7-11-14/h4-13,16-17,22H,3H2,1-2H3/t16-,17+,21-/m1/s1
InChIKeyHEMDPUPNSGQDFU-LLGFUMIMSA-N
MW379.42 g/mol
LogP1.89
Rot. Bonds4

About ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 134925582) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID134925582
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Nameethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)[C@]1(C)NN(c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C21H21N3O4/c1-3-28-20(27)21(2)16-17(24(22-21)15-12-8-5-9-13-15)19(26)23(18(16)25)14-10-6-4-7-11-14/h4-13,16-17,22H,3H2,1-2H3/t16-,17+,21-/m1/s1
InChIKeyHEMDPUPNSGQDFU-LLGFUMIMSA-N
XLogP1.89
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl (1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 15202325
ethyl (1S,3R,3aS,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321175
ethyl (1R,3R,3aR,6aS)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7402047
ethyl 3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217510
ethyl (1R,3R,3aS,6aS)-3-methyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401969
ethyl (1S,3R,3aR,6aS)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765857
(3R,3aS,6aS)-3-methyl-1,5-diphenyl-3-pyridin-2-yl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 134925028
ethyl (2S,6R,8R,12S)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 40624021
ethyl (2S,6R,7S,9S,10R,14S)-7,9-bis(3-methyl-1-phenylpyrazol-4-yl)-3,5,11,13-tetraoxo-4,12-diphenyl-4,8,12-triazatetracyclo[6.6.0.02,6.010,14]tetradecane-1-carboxylate
CID 102358326
ethyl 5-(3-acetylphenyl)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 655997
diethyl (1R,3S,3aR,6aS)-3-benzyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71518932
ethyl 5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217477

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 134925582) is ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)[C@]1(C)NN(c2ccccc2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is HEMDPUPNSGQDFU-LLGFUMIMSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-28-20(27)21(2)16-17(24(22-21)15-12-8-5-9-13-15)19(26)23(18(16)25)14-10-6-4-7-11-14/h4-13,16-17,22H,3H2,1-2H3/t16-,17+,21-/m1/s1.
What are the key properties of ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,3aS,6aS)-3-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 134925582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).