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

C14H13N3O5 — CID 5012999

IUPACmethyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=C2C(=O)N(c3ccc(OC)cc3)C(=O)C2NN1
InChIInChI=1S/C14H13N3O5/c1-21-8-5-3-7(4-6-8)17-12(18)9-10(13(17)19)15-16-11(9)14(20)22-2/h3-6,10,15-16H,1-2H3
InChIKeyNGGJIHHEXXFINX-UHFFFAOYSA-N
MW303.27 g/mol
LogP-0.53
Rot. Bonds3

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

methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 5012999) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID5012999
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Namemethyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=C2C(=O)N(c3ccc(OC)cc3)C(=O)C2NN1
InChIInChI=1S/C14H13N3O5/c1-21-8-5-3-7(4-6-8)17-12(18)9-10(13(17)19)15-16-11(9)14(20)22-2/h3-6,10,15-16H,1-2H3
InChIKeyNGGJIHHEXXFINX-UHFFFAOYSA-N
XLogP-0.53
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 3-(4-methoxyphenyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 18171059
methyl 1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-2,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3411161
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404
2-(4-methoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3577375
methyl 4-[(3R)-3-[(4-methoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109153
methyl (6R)-6-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449334
5-methoxy-3-(4-methoxyphenyl)-1,3-diazinane-2,4-dione
CID 114144840
methyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650339
methyl 5-acetyl-2-(4-methoxyphenyl)-1,3-dihydropyrazole-4-carboxylate
CID 2178252
3-(4-methoxyphenyl)-5-thiophen-2-ylimidazolidine-2,4-dione
CID 115285697
4-[4-(4-methoxyphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 2939053

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 5012999) is methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=C2C(=O)N(c3ccc(OC)cc3)C(=O)C2NN1.
What is the InChIKey of methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is NGGJIHHEXXFINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-21-8-5-3-7(4-6-8)17-12(18)9-10(13(17)19)15-16-11(9)14(20)22-2/h3-6,10,15-16H,1-2H3.
What are the key properties of methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 303.27 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methoxyphenyl)-4,6-dioxo-2,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 5012999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).