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

C15H15N3O4 — CID 3336843

IUPACethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(c3cccc(C)c3)C(=O)C2NN1
InChIInChI=1S/C15H15N3O4/c1-3-22-15(21)12-10-11(16-17-12)14(20)18(13(10)19)9-6-4-5-8(2)7-9/h4-7,11,16-17H,3H2,1-2H3
InChIKeyGOHWKBXKEQBVBH-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.16
Rot. Bonds3

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

ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3336843) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3336843
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Nameethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(c3cccc(C)c3)C(=O)C2NN1
InChIInChI=1S/C15H15N3O4/c1-3-22-15(21)12-10-11(16-17-12)14(20)18(13(10)19)9-6-4-5-8(2)7-9/h4-7,11,16-17H,3H2,1-2H3
InChIKeyGOHWKBXKEQBVBH-UHFFFAOYSA-N
XLogP0.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(2-fluorophenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3624242
ethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4230991
ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4051591
methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5012999
ethyl 1-(3-chlorophenyl)-4,6-dioxo-5-phenyl-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4243977
ethyl 5-(4-methylphenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 3574714
ethyl (6S)-4-methyl-3-(3-methylphenyl)-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650090
ethyl 4-[(3R)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
CID 7246428
ethyl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880415
[(3S,4R)-4-benzoyloxy-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126313618
ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate
CID 99721158
ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2860284

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3336843) is ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=C2C(=O)N(c3cccc(C)c3)C(=O)C2NN1.
What is the InChIKey of ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is GOHWKBXKEQBVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-3-22-15(21)12-10-11(16-17-12)14(20)18(13(10)19)9-6-4-5-8(2)7-9/h4-7,11,16-17H,3H2,1-2H3.
What are the key properties of ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 301.30 g/mol, XLogP of 0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3336843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).