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Pharmaceutical impurity

Allopurinol Impurity E

Allopurinol Impurity E is listed in the pharmaceutical impurity collection under CAS 31055-19-3. Its represented structure has formula C7H9N3O3 and a calculated molecular weight of 183.17 g/mol.

2D chemical structure

O O N H N N H O

Chemical identity

Catalog name
Allopurinol Impurity E
Common name
Allopurinol Impurity E
Chemical name
ethyl 5-formamido-1H-pyrazole-4-carboxylate
CAS
31055-19-3
SMILES
CCOC(=O)c1cn[nH]c1NC=O
InChI
InChI=1S/C7H9N3O3/c1-2-13-7(12)5-3-9-10-6(5)8-4-11/h3-4H,2H2,1H3,(H2,8,9,10,11)
InChIKey
VAEIHNPPOAVFAR-UHFFFAOYSA-N
Associated API
Allopurinol

Record ID: A84ea19799486

Computed properties

C7H9N3O3 Molecular formula
183.167 g/molMolecular weight
183.0644 DaMonoisotopic exact mass
84.08 ŲTopological polar surface area
0.1547 Calculated LogP (Wildman–Crippen)
44.2309 cm³/molMolar refractivity (Wildman–Crippen)
4 countHydrogen-bond acceptors
2 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

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 2 4 6 8 Number of atoms

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
DescriptorValuePercentile
Molecular weight183.16713.17
Calculated LogP (Wildman–Crippen)0.154715.41
Topological polar surface area84.0861.34
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H9N3O3dimensionless
Molecular weight183.167g/mol
Monoisotopic exact mass183.0644Da
Topological polar surface area84.08Ų
Calculated LogP (Wildman–Crippen)0.1547dimensionless
Molar refractivity (Wildman–Crippen)44.2309cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)4count
Heavy atoms13count
Heteroatoms6count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles1count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2857fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area74.2749Ų
Valence electrons70count
Radical electrons0count
Bertz complexity307.6863index
Balaban J2.797index

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 Allopurinol Impurity E

Qualification and safety assessment of Allopurinol Impurity E

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

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

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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 Allopurinol Impurity E

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