ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C14H11BrN4O5 — CID 7480852

IUPACethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12
InChIInChI=1S/C14H11BrN4O5/c1-2-24-14(22)10-9-11(19(16-10)17-23)13(21)18(12(9)20)8-5-3-7(15)4-6-8/h3-6,9,11H,2H2,1H3/t9-,11-/m1/s1
InChIKeyYGSXXGCXIIWHKY-MWLCHTKSSA-N
MW395.17 g/mol
LogP1.22
Rot. Bonds4

About ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7480852) has the molecular formula C14H11BrN4O5 and a molecular weight of 395.17 g/mol. Its IUPAC name is ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID7480852
Molecular FormulaC14H11BrN4O5
Molecular Weight395.17 g/mol
Exact Mass393.99
IUPAC Nameethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12
InChIInChI=1S/C14H11BrN4O5/c1-2-24-14(22)10-9-11(19(16-10)17-23)13(21)18(12(9)20)8-5-3-7(15)4-6-8/h3-6,9,11H,2H2,1H3/t9-,11-/m1/s1
InChIKeyYGSXXGCXIIWHKY-MWLCHTKSSA-N
XLogP1.22
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.17
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR,6aR)-5-(4-chlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7474321
ethyl 5-(4-iodophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4638845
ethyl (3aR,6aR)-5-(4-methoxyphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7473824
ethyl (3aR,6aR)-5-(4-bromophenyl)-4,6-dioxo-1-(3-oxobutyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 100823034
methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7481103
ethyl 5-(2,6-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3776725
ethyl (3aS,6aS)-5-(4-bromophenyl)-1-(4-nitrophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 124530386
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-(3-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1322923
ethyl (3aR,6aR)-1-(4-chlorophenyl)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7392048
ethyl 1-acetyl-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3157118
ethyl (3aS,6aS)-1-(4-bromophenyl)-5-(3-chloro-2-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 40955209
ethyl (3aS,6aR)-1-acetyl-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7099771

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7480852) is ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is CCOC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is YGSXXGCXIIWHKY-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H11BrN4O5/c1-2-24-14(22)10-9-11(19(16-10)17-23)13(21)18(12(9)20)8-5-3-7(15)4-6-8/h3-6,9,11H,2H2,1H3/t9-,11-/m1/s1.
What are the key properties of ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 395.17 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7480852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).