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

C19H14N4O6 — CID 3964675

IUPACmethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2(c3cccc([N+](=O)[O-])c3)C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C19H14N4O6/c1-29-17(25)15-14-16(24)22(12-7-3-2-4-8-12)18(26)19(14,21-20-15)11-6-5-9-13(10-11)23(27)28/h2-10,14,21H,1H3
InChIKeyIHDJIERXLABMQW-UHFFFAOYSA-N
MW394.34 g/mol
LogP1.11
Rot. Bonds4

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

methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3964675) has the molecular formula C19H14N4O6 and a molecular weight of 394.34 g/mol. Its IUPAC name is methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3964675
Molecular FormulaC19H14N4O6
Molecular Weight394.34 g/mol
Exact Mass394.09
IUPAC Namemethyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2(c3cccc([N+](=O)[O-])c3)C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C19H14N4O6/c1-29-17(25)15-14-16(24)22(12-7-3-2-4-8-12)18(26)19(14,21-20-15)11-6-5-9-13(10-11)23(27)28/h2-10,14,21H,1H3
InChIKeyIHDJIERXLABMQW-UHFFFAOYSA-N
XLogP1.11
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 51.11
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 (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,6aS)-5-(3-methylphenyl)-6a-(3-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 27276881
methyl 6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112900
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 6a-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3714423
methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 15944918
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
methyl 6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3521061

Frequently Asked Questions

What is the IUPAC name of methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3964675) is methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NNC2(c3cccc([N+](=O)[O-])c3)C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is IHDJIERXLABMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O6/c1-29-17(25)15-14-16(24)22(12-7-3-2-4-8-12)18(26)19(14,21-20-15)11-6-5-9-13(10-11)23(27)28/h2-10,14,21H,1H3.
What are the key properties of methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 394.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6a-(3-nitrophenyl)-4,6-dioxo-5-phenyl-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3964675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).