methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate

C14H12N4O5 — CID 7481103

IUPACmethyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12
InChIInChI=1S/C14H12N4O5/c1-7-3-5-8(6-4-7)17-12(19)9-10(14(21)23-2)15-18(16-22)11(9)13(17)20/h3-6,9,11H,1-2H3/t9-,11+/m1/s1
InChIKeyPZCCVITWUIVBNF-KOLCDFICSA-N
MW316.27 g/mol
LogP0.38
Rot. Bonds3

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

methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7481103) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID7481103
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Namemethyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12
InChIInChI=1S/C14H12N4O5/c1-7-3-5-8(6-4-7)17-12(19)9-10(14(21)23-2)15-18(16-22)11(9)13(17)20/h3-6,9,11H,1-2H3/t9-,11+/m1/s1
InChIKeyPZCCVITWUIVBNF-KOLCDFICSA-N
XLogP0.38
TPSA108.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.38
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

methyl (3aS,6aR)-5-(3-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7480948
methyl (3aS,6aR)-5-(3,4-dichlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7493357
methyl (3aS,6aS)-5-(3-chloro-4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7481134
methyl (3aR,6aS)-5-(3-chlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7493317
ethyl (3aR,6aR)-5-(4-methoxyphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7473824
methyl (3aS,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1385929
methyl (3aR,6aR)-5-(4-bromophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6556036
ethyl 5-(4-iodophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 4638845
ethyl (3aS,6aR)-5-(4-bromophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7480852
ethyl (3aR,6aR)-5-(4-chlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7474321
methyl 5-(4-chlorophenyl)-1-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 5111085
methyl (3aR,6aR)-5-(3-nitrophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 41019720

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7481103) is methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12.
What is the InChIKey of methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is PZCCVITWUIVBNF-KOLCDFICSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-7-3-5-8(6-4-7)17-12(19)9-10(14(21)23-2)15-18(16-22)11(9)13(17)20/h3-6,9,11H,1-2H3/t9-,11+/m1/s1.
What are the key properties of methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 316.27 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-(4-methylphenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7481103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).