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

C16H17N3O6 — CID 4230991

IUPACethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(c3cc(OC)ccc3OC)C(=O)C2NN1
InChIInChI=1S/C16H17N3O6/c1-4-25-16(22)13-11-12(17-18-13)15(21)19(14(11)20)9-7-8(23-2)5-6-10(9)24-3/h5-7,12,17-18H,4H2,1-3H3
InChIKeyPIHUURCDBPXHCJ-UHFFFAOYSA-N
MW347.33 g/mol
LogP-0.13
Rot. Bonds5

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

ethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 4230991) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is ethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID4230991
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Nameethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=C2C(=O)N(c3cc(OC)ccc3OC)C(=O)C2NN1
InChIInChI=1S/C16H17N3O6/c1-4-25-16(22)13-11-12(17-18-13)15(21)19(14(11)20)9-7-8(23-2)5-6-10(9)24-3/h5-7,12,17-18H,4H2,1-3H3
InChIKeyPIHUURCDBPXHCJ-UHFFFAOYSA-N
XLogP-0.13
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(3-methylphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3336843
methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5012999
ethyl 5-ethyl-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4051591
ethyl 1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 29101454
[(3R,4R)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306160
[(3S,4S)-4-benzoyloxy-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126306170
3-amino-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 82159648
(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98477124
(1S,2S,6S,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306131
ethyl 6-(2,5-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855342
ethyl (3S)-1-[(3S)-1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 124769337

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 4230991) is ethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=C2C(=O)N(c3cc(OC)ccc3OC)C(=O)C2NN1.
What is the InChIKey of ethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is PIHUURCDBPXHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-4-25-16(22)13-11-12(17-18-13)15(21)19(14(11)20)9-7-8(23-2)5-6-10(9)24-3/h5-7,12,17-18H,4H2,1-3H3.
What are the key properties of ethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 347.33 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,5-dimethoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 4230991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).