ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C20H16N4O6 — CID 2857186

IUPACethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC2(c3cccc([N+](=O)[O-])c3)C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C20H16N4O6/c1-2-30-18(26)16-15-17(25)23(13-8-4-3-5-9-13)19(27)20(15,22-21-16)12-7-6-10-14(11-12)24(28)29/h3-11,15,22H,2H2,1H3
InChIKeyLUFWWQPZKNTNBC-UHFFFAOYSA-N
MW408.37 g/mol
LogP1.50
Rot. Bonds5

About ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 2857186) has the molecular formula C20H16N4O6 and a molecular weight of 408.37 g/mol. Its IUPAC name is ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID2857186
Molecular FormulaC20H16N4O6
Molecular Weight408.37 g/mol
Exact Mass408.11
IUPAC Nameethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC2(c3cccc([N+](=O)[O-])c3)C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C20H16N4O6/c1-2-30-18(26)16-15-17(25)23(13-8-4-3-5-9-13)19(27)20(15,22-21-16)12-7-6-10-14(11-12)24(28)29/h3-11,15,22H,2H2,1H3
InChIKeyLUFWWQPZKNTNBC-UHFFFAOYSA-N
XLogP1.50
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 27276881
methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3964675
ethyl 6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3111657
ethyl (6aS)-6a-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 11257405
methyl (3aR,6aR)-5-(3,4-dichlorophenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 27001687
ethyl (3aS,6aR)-6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7386300
ethyl (3aR,6aR)-6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7386297
ethyl (3aS,6aR)-6a-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40736157
ethyl (3aS,6aR)-6a-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7390591
ethyl (3aS,6aS)-5-(4-chlorophenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1127486
ethyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(4-ethoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 985193
methyl 6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112900

Frequently Asked Questions

What is the IUPAC name of ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 2857186) is ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NNC2(c3cccc([N+](=O)[O-])c3)C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is LUFWWQPZKNTNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O6/c1-2-30-18(26)16-15-17(25)23(13-8-4-3-5-9-13)19(27)20(15,22-21-16)12-7-6-10-14(11-12)24(28)29/h3-11,15,22H,2H2,1H3.
What are the key properties of ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 408.37 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 2857186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).