4-[(3aS,6aS)-4,6-dioxo-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile

HCID 910558

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Basic information

CAS: 459784-02-2
Standard SMILES: N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4cnccn4)=NN[C@@H]3C2=O)cc1
InChIKey: BYHZHBASVVATNA-OCCSQVGLSA-N
Molecular formula: C17H10N6O3
Average molar mass: 346.3 g/mol
Monoisotopic mass: 346.0814382

Names & identifiers

Preferred name: 4-[(3aS,6aS)-4,6-dioxo-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile
IUPAC: 4-[(3aS,6aS)-4,6-dioxo-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile

Names & synonyms

4-((3aS,6aS)-4,6-dioxo-3-(pyrazine-2-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5(1H)-yl)benzonitrile4-[(3aS,6aS)-4,6-Dioxo-3-(pyrazine-2-carbonyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrazol-5(1H)-yl]benzonitrile4-[(3aS,6aS)-4,6-dioxo-3-(pyrazine-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]benzonitrile459784-02-2MLS001029785CHEMBL1411877DTXSID601327548HMS2808O20AKOS030505572SMR0004271534-[(3aS,6aS)-4,6-Dioxo-3-(pyrazine-2-carbonyl)-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrazol-5-yl]-ben zonitrile

Database identifiers

CAS: 459784-02-2
PubChem CID: 910558
DTXSID: DTXSID601327548
ChEMBL: CHEMBL1411877

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 128 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 26
Formal charge: 0
Complexity: 717

Experimental & physicochemical properties

Solubility47.5 [ug/mL] (The mean of the results at pH 7.4)

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Compound notes

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