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

C21H18N4O6 — CID 27276881

IUPACethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@@]2(c3cccc([N+](=O)[O-])c3)C(=O)N(c3cccc(C)c3)C(=O)[C@H]12
InChIInChI=1S/C21H18N4O6/c1-3-31-19(27)17-16-18(26)24(14-8-4-6-12(2)10-14)20(28)21(16,23-22-17)13-7-5-9-15(11-13)25(29)30/h4-11,16,23H,3H2,1-2H3/t16-,21+/m0/s1
InChIKeyYMBFBDYKMJKHOI-HRAATJIYSA-N
MW422.40 g/mol
LogP1.81
Rot. Bonds5

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

ethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 27276881) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is ethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID27276881
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Nameethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@@]2(c3cccc([N+](=O)[O-])c3)C(=O)N(c3cccc(C)c3)C(=O)[C@H]12
InChIInChI=1S/C21H18N4O6/c1-3-31-19(27)17-16-18(26)24(14-8-4-6-12(2)10-14)20(28)21(16,23-22-17)13-7-5-9-15(11-13)25(29)30/h4-11,16,23H,3H2,1-2H3/t16-,21+/m0/s1
InChIKeyYMBFBDYKMJKHOI-HRAATJIYSA-N
XLogP1.81
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 51.81
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 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 2857186
methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3964675
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 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
ethyl (3aS,6aR)-6a-(4-chlorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40736157
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-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7386300
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
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650094

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 27276881) is ethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN[C@@]2(c3cccc([N+](=O)[O-])c3)C(=O)N(c3cccc(C)c3)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is YMBFBDYKMJKHOI-HRAATJIYSA-N. The full InChI is InChI=1S/C21H18N4O6/c1-3-31-19(27)17-16-18(26)24(14-8-4-6-12(2)10-14)20(28)21(16,23-22-17)13-7-5-9-15(11-13)25(29)30/h4-11,16,23H,3H2,1-2H3/t16-,21+/m0/s1.
What are the key properties of ethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 422.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 27276881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).