ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C15H15N3O4 — CID 6542314

IUPACethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C15H15N3O4/c1-2-22-15(21)12-10-11(16-17-12)14(20)18(13(10)19)8-9-6-4-3-5-7-9/h3-7,10-11,16H,2,8H2,1H3/t10-,11-/m1/s1
InChIKeyPXMBNSUKLTVWHM-GHMZBOCLSA-N
MW301.30 g/mol
LogP0.06
Rot. Bonds4

About ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 6542314) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID6542314
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Nameethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C15H15N3O4/c1-2-22-15(21)12-10-11(16-17-12)14(20)18(13(10)19)8-9-6-4-3-5-7-9/h3-7,10-11,16H,2,8H2,1H3/t10-,11-/m1/s1
InChIKeyPXMBNSUKLTVWHM-GHMZBOCLSA-N
XLogP0.06
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3aS,6aS)-5-ethyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7258900
(3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 98199550
ethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1107926
ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3120144
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
ethyl (3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7079875
ethyl (3aS,6aR)-5-(2-nitrophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7218922
ethyl (3aR,6aR)-5-(3,5-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6546559
benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3271602
ethyl 5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2930142

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 6542314) is ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is PXMBNSUKLTVWHM-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-2-22-15(21)12-10-11(16-17-12)14(20)18(13(10)19)8-9-6-4-3-5-7-9/h3-7,10-11,16H,2,8H2,1H3/t10-,11-/m1/s1.
What are the key properties of ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 6542314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).