ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

C16H15N3O4 — CID 698857

IUPACethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN=C2C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]12
InChIInChI=1S/C16H15N3O4/c1-4-23-16(22)13-11-12(17-18-13)15(21)19(14(11)20)10-6-5-8(2)7-9(10)3/h5-7,11H,4H2,1-3H3/t11-/m0/s1
InChIKeyKOXQRMOKPGIDGY-NSHDSACASA-N
MW313.31 g/mol
LogP1.17
Rot. Bonds3

About ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 698857) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID698857
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Nameethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN=C2C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]12
InChIInChI=1S/C16H15N3O4/c1-4-23-16(22)13-11-12(17-18-13)15(21)19(14(11)20)10-6-5-8(2)7-9(10)3/h5-7,11H,4H2,1-3H3/t11-/m0/s1
InChIKeyKOXQRMOKPGIDGY-NSHDSACASA-N
XLogP1.17
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl (3aS,6aR)-1-acetyl-5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7405756
ethyl 3-(2,4-dimethylphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 5350191
methyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3105199
methyl (3S,3aR)-5-(2,4-dimethylphenyl)-4,6-dioxo-3,3a-dihydro-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7218951
ethyl 2-[(3R)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 51568500
ethyl 2-[1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetate
CID 43844021
ethyl 3-cyano-1-(2,4-dimethylphenyl)pyrrole-2-carboxylate
CID 67266978
benzyl 5-(2,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3977237
ethyl 6-acetyl-2-(2,4-dimethylphenyl)-3-oxopyridazine-4-carboxylate
CID 100785757
ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50764980
ethyl (3R)-1-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124833227
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 698857) is ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN=C2C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is KOXQRMOKPGIDGY-NSHDSACASA-N. The full InChI is InChI=1S/C16H15N3O4/c1-4-23-16(22)13-11-12(17-18-13)15(21)19(14(11)20)10-6-5-8(2)7-9(10)3/h5-7,11H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 313.31 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS)-5-(2,4-dimethylphenyl)-4,6-dioxo-3aH-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 698857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).