Chemical identity

Allopurinol Related Compound F

CAS 321571-07-7 · C12H14N4O4

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-05474
PubChem CID3797861
NameAllopurinol Related Compound F
CAS RN321571-07-7
Molecular formulaC12H14N4O4
Molecular weight278.26 g/mol
IUPAC nameEthyl-(E/Z)-3-(2-carbethoxy-2-cyanoethenyl)amino-1H-pyrazole-4-carboxylate
InChIKeyGMGGKDVJSPDXNB-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 3797861
Two-dimensional chemical structure of Allopurinol Related Compound F, CAS 321571-07-7
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 1 ring, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count1
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCCOC(=O)C1=C(NN=C1)NC=C(C#N)C(=O)OCC
InChINot listed
Formula from structureC12H14N4O4
Molecular weight from structure278.26 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Allopurinol Related Compound F with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from Allopurinol Related Compound F, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C12H13N5O5
Candidate SMILES
CCOC(=O)C(C#N)=CN(N=O)c1[nH]ncc1C(=O)OCC

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 321571-07-7 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 321571-07-7 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Allopurinol

View API and impurity family

Other names

  • Ethyl-3-(2-carbethoxy-2-cyanoethenyl)amino-1H-pyrazole-4-carboxylate
  • 321571-07-7
  • 5313HRJ126
  • 1H-Pyrazile-4-carboxylic acid, 3-((2-cyano-3-ethoxy-3-oxo-1-propen-1-yl)amino)-, ethyl ester
  • ALLOPURINOL RELATED COMPOUND F (USP-RS)
  • ALLOPURINOL RELATED COMPOUND F (USP IMPURITY)
  • RefChem:596527
  • ETHYL-(E/Z)-3-(2-CARBETHOXY-2-CYANOETHENYL)AMINO-1H-PYRAZOLE-4-CARBOXYLATE
  • ETHYL-3-(2-CARBETHOXY-2-CYANOETHENYL)AMINO-1H-PYRAZOLE-4-CARBOXYLATE, (E/Z)-
  • 1H-PYRAZOLE-4-CARBOXYLIC ACID, 3-((2-CYANO-3-ETHOXY-3-OXO-1-PROPEN-1-YL)AMINO)-, ETHYL ESTER
  • 1H-PYRAZOLE-4-CARBOXYLIC ACID, 3-((2-CYANO-3-ETHOXY-3-OXO-1-PROPENYL)AMINO)-, ETHYL ESTER
  • ethyl 5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]-1H-pyrazole-4-carboxylate

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources