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Database / Pharmaceutical impurity

Pharmaceutical impurity

4-butyl-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione

4-butyl-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione is listed in the pharmaceutical impurity collection. Its represented structure has formula C20H22N2O3 and a calculated molecular weight of 338.41 g/mol.

2D chemical structure

O H O N N O

Chemical identity

Catalog name
4-butyl-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione
Common name
Not available
Chemical name
4-butyl-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione
CAS
Not available
SMILES
CCCCC1(CO)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChI
InChI=1S/C20H22N2O3/c1-2-3-14-20(15-23)18(24)21(16-10-6-4-7-11-16)22(19(20)25)17-12-8-5-9-13-17/h4-13,23H,2-3,14-15H2,1H3
InChIKey
VCUPPSLLQJDTJC-UHFFFAOYSA-N
Associated API
Suxibuzone

Record ID: A87873b1bf8e7

Computed properties

C20H22N2O3 Molecular formula
338.407 g/molMolecular weight
338.163 DaMonoisotopic exact mass
60.85 ŲTopological polar surface area
3.1503 Calculated LogP (Wildman–Crippen)
96.8998 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
1 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 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 5 10 15 20 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 weight338.40755.17
Calculated LogP (Wildman–Crippen)3.150364.65
Topological polar surface area60.8541.73
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC20H22N2O3dimensionless
Molecular weight338.407g/mol
Monoisotopic exact mass338.163Da
Topological polar surface area60.85Ų
Calculated LogP (Wildman–Crippen)3.1503dimensionless
Molar refractivity (Wildman–Crippen)96.8998cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)6count
Heavy atoms25count
Heteroatoms5count
Rings3count
Aromatic rings2count
Aliphatic rings1count
Saturated rings1count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.3fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area147.0093Ų
Valence electrons130count
Radical electrons0count
Bertz complexity688.5513index
Balaban J2.1265index

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 4-butyl-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione

Qualification and safety assessment of 4-butyl-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione

Explore toxicological qualification of 4-butyl-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione and ICH M7 mutagenic impurity assessment of 4-butyl-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for 4-butyl-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione and acceptable intake and limit justification for 4-butyl-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione. 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 4-butyl-4-(hydroxymethyl)-1,2-diphenylpyrazolidine-3,5-dione

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