Pharmaceutical impurity

Pyronoprene Impurity 4

Pyronoprene Impurity 4 is listed in the pharmaceutical impurity collection under CAS 381725-50-4. Its represented structure has formula C16H12N2O and a calculated molecular weight of 248.28 g/mol.

2D chemical structure

Chemical identity

Catalog name: Pyronoprene Impurity 4
Common name: Pyronoprene Impurity 4
Chemical name: 1-phenyl-5-pyridin-2-ylpyridin-2-one
CAS: 381725-50-4
SMILES: O=c1ccc(-c2ccccn2)cn1-c1ccccc1
InChI: InChI=1S/C16H12N2O/c19-16-10-9-13(15-8-4-5-11-17-15)12-18(16)14-6-2-1-3-7-14/h1-12H
InChIKey: JHBMGQOABUXDND-UHFFFAOYSA-N
Associated API: Pyronoprene

Record ID: A30f96cd926dc

Computed properties

C16H12N2O Molecular formula

248.285 g/molMolecular weight

248.095 DaMonoisotopic exact mass

34.89 Å²Topological polar surface area

2.8995 Calculated LogP (Wildman–Crippen)

75.27 cm³/molMolar refractivity (Wildman–Crippen)

2 countHydrogen-bond acceptors

0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference

Descriptor	Value	Percentile
Molecular weight	248.285	29.78
Calculated LogP (Wildman–Crippen)	2.8995	59.82
Topological polar surface area	34.89	16.72
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C16H12N2O	dimensionless
Molecular weight	248.285	g/mol
Monoisotopic exact mass	248.095	Da
Topological polar surface area	34.89	Å²
Calculated LogP (Wildman–Crippen)	2.8995	dimensionless
Molar refractivity (Wildman–Crippen)	75.27	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	2	count
Heavy atoms	19	count
Heteroatoms	3	count
Rings	3	count
Aromatic rings	3	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	2	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	110.3564	Å²
Valence electrons	92	count
Radical electrons	0	count
Bertz complexity	733.4558	index
Balaban J	2.1467	index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Pyronoprene Impurity 4

Qualification and safety assessment of Pyronoprene Impurity 4

Explore toxicological qualification of Pyronoprene Impurity 4 and ICH M7 mutagenic impurity assessment of Pyronoprene Impurity 4 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Pyronoprene Impurity 4 and acceptable intake and limit justification for Pyronoprene Impurity 4. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Pyronoprene Impurity 4

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