methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C13H8N4O6 — CID 11381504

IUPACmethyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C13H8N4O6/c1-23-13(20)10-8-9(14-15-10)12(19)16(11(8)18)6-2-4-7(5-3-6)17(21)22/h2-5H,1H3,(H,14,15)
InChIKeyFPQHFQYRKNIFSC-UHFFFAOYSA-N
MW316.23 g/mol
LogP0.91
Rot. Bonds3

About methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate

methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 11381504) has the molecular formula C13H8N4O6 and a molecular weight of 316.23 g/mol. Its IUPAC name is methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID11381504
Molecular FormulaC13H8N4O6
Molecular Weight316.23 g/mol
Exact Mass316.04
IUPAC Namemethyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O
InChIInChI=1S/C13H8N4O6/c1-23-13(20)10-8-9(14-15-10)12(19)16(11(8)18)6-2-4-7(5-3-6)17(21)22/h2-5H,1H3,(H,14,15)
InChIKeyFPQHFQYRKNIFSC-UHFFFAOYSA-N
XLogP0.91
TPSA135.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-(4-nitrophenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
CID 135053191
ethyl 5-(3-bromo-4-methoxyphenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5350194
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
CID 134910083
3-decanoyl-5-(4-nitrophenyl)-1H-pyrrolo[3,4-d]pyrazole-4,6-dione
CID 46887819
methyl 6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112900
methyl (4Z)-1-(4-fluorophenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2270389
dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
CID 1421248
3,4-dichloro-1-(4-nitrophenyl)pyrrole-2,5-dione
CID 7109767
ethyl 4-chloro-3-(4-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 626447
methyl (6S)-3-(4-methoxyphenyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449338

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 11381504) is methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)c1[nH]nc2c1C(=O)N(c1ccc([N+](=O)[O-])cc1)C2=O.
What is the InChIKey of methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is FPQHFQYRKNIFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O6/c1-23-13(20)10-8-9(14-15-10)12(19)16(11(8)18)6-2-4-7(5-3-6)17(21)22/h2-5H,1H3,(H,14,15).
What are the key properties of methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 316.23 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 11381504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).