methyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C15H15N3O4 — CID 2857048

IUPACmethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2C(=O)N(c3cccc(C)c3C)C(=O)C12
InChIInChI=1S/C15H15N3O4/c1-7-5-4-6-9(8(7)2)18-13(19)10-11(14(18)20)16-17-12(10)15(21)22-3/h4-6,10-11,16H,1-3H3
InChIKeyOCYOUKBIWMOJHK-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.29
Rot. Bonds2

About methyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

methyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 2857048) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is methyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID2857048
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Namemethyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NNC2C(=O)N(c3cccc(C)c3C)C(=O)C12
InChIInChI=1S/C15H15N3O4/c1-7-5-4-6-9(8(7)2)18-13(19)10-11(14(18)20)16-17-12(10)15(21)22-3/h4-6,10-11,16H,1-3H3
InChIKeyOCYOUKBIWMOJHK-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 2857048) is methyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NNC2C(=O)N(c3cccc(C)c3C)C(=O)C12.
What is the InChIKey of methyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is OCYOUKBIWMOJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-7-5-4-6-9(8(7)2)18-13(19)10-11(14(18)20)16-17-12(10)15(21)22-3/h4-6,10-11,16H,1-3H3.
What are the key properties of methyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 5-(2,3-dimethylphenyl)-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 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,3-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 2857048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).