methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C15H12BrN3O5 — CID 3943866

IUPACmethyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(C)=O)C2C(=O)N(c3ccc(Br)cc3)C(=O)C12
InChIInChI=1S/C15H12BrN3O5/c1-7(20)19-12-10(11(17-19)15(23)24-2)13(21)18(14(12)22)9-5-3-8(16)4-6-9/h3-6,10,12H,1-2H3
InChIKeyNBJKIYUNCQGKTF-UHFFFAOYSA-N
MW394.18 g/mol
LogP0.70
Rot. Bonds2

About methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 3943866) has the molecular formula C15H12BrN3O5 and a molecular weight of 394.18 g/mol. Its IUPAC name is methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID3943866
Molecular FormulaC15H12BrN3O5
Molecular Weight394.18 g/mol
Exact Mass393.00
IUPAC Namemethyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(C(C)=O)C2C(=O)N(c3ccc(Br)cc3)C(=O)C12
InChIInChI=1S/C15H12BrN3O5/c1-7(20)19-12-10(11(17-19)15(23)24-2)13(21)18(14(12)22)9-5-3-8(16)4-6-9/h3-6,10,12H,1-2H3
InChIKeyNBJKIYUNCQGKTF-UHFFFAOYSA-N
XLogP0.70
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 3943866) is methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN(C(C)=O)C2C(=O)N(c3ccc(Br)cc3)C(=O)C12.
What is the InChIKey of methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is NBJKIYUNCQGKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O5/c1-7(20)19-12-10(11(17-19)15(23)24-2)13(21)18(14(12)22)9-5-3-8(16)4-6-9/h3-6,10,12H,1-2H3.
What are the key properties of methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 394.18 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-5-(4-bromophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 3943866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).