methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C15H15N3O4 — CID 7218951

IUPACmethyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)[C@H]1NN=C2C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]21
InChIInChI=1S/C15H15N3O4/c1-7-4-5-9(8(2)6-7)18-13(19)10-11(14(18)20)16-17-12(10)15(21)22-3/h4-6,10,12,17H,1-3H3/t10-,12-/m0/s1
InChIKeyGULFTNZDMJNZDZ-JQWIXIFHSA-N
MW301.30 g/mol
LogP0.29
Rot. Bonds2

About methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7218951) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID7218951
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namemethyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)[C@H]1NN=C2C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]21
InChIInChI=1S/C15H15N3O4/c1-7-4-5-9(8(2)6-7)18-13(19)10-11(14(18)20)16-17-12(10)15(21)22-3/h4-6,10,12,17H,1-3H3/t10-,12-/m0/s1
InChIKeyGULFTNZDMJNZDZ-JQWIXIFHSA-N
XLogP0.29
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.29
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 5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3105199
ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 698857
benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3977237
methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate
CID 117009891
ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 5350191
(3aS,6aR)-3-(2,3-dimethoxyphenyl)-5-(2,4-dimethylphenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98379707
methyl 6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3521061
methyl (3aR,6aR)-6a-(4-chlorophenyl)-5-(2,4-dimethylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 987500
3,4-dichloro-1-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 709008
ethyl (3aS,6aR)-1-acetyl-5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7405756
4-(2,4-dimethylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3844362
17-(2,4-dimethylphenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675597

Frequently Asked Questions

What is the IUPAC name of methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7218951) is methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)[C@H]1NN=C2C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]21.
What is the InChIKey of methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is GULFTNZDMJNZDZ-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-7-4-5-9(8(2)6-7)18-13(19)10-11(14(18)20)16-17-12(10)15(21)22-3/h4-6,10,12,17H,1-3H3/t10-,12-/m0/s1.
What are the key properties of methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7218951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).