API and parent drug

Fipronil

CAS 120068-37-3 · C12H4Cl2F6N4OS · 4 related records

01API identity and structure

2D structurePubChem CID 3352
2D structure: Fipronil, CAS 120068-37-3
Structure of Fipronil (CAS 120068-37-3). LazyChem record. Source identity: PubChem CID 3352. Confirm the identifiers before analytical use.Download structure image
API / medicine nameFipronil
CAS RN120068-37-3
PubChem CID3352
Molecular formulaC12H4Cl2F6N4OS
Molecular weight437.1 g/mol
IUPAC name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
Defined stereocentres0
Unassigned stereocentres1
SMILESC1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
InChINot listed
InChIKeyZOCSXAVNDGMNBV-UHFFFAOYSA-N

02Stereochemistry

The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.

Defined stereocentres02D structure
Unassigned stereocentres12D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

03Structural nitrosamine screen

Record-level resultNo candidate is published

No record-level structural candidate is currently published for this identity.

This result does not predict manufacturing conditions, formation, analytical findings or absence of risk. A process-specific assessment is required.

04India status for this compound

The result below applies only to this exact compound identity and CAS number.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESNo exact reviewed identity entry was found. Generic, class, analogue, salt and isomer provisions were not evaluated. Confirm the current official schedule before a regulatory decision.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 120068-37-3 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

06Sources