U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ACHIRAL
Molecular Formula C12H14N4O4
Molecular Weight 278.264
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of ETHYL-3-(2-CARBETHOXY-2-CYANOETHENYL)AMINO-1H-PYRAZOLE-4-CARBOXYLATE, (Z)-

SMILES

CCOC(=O)C(=C/NC1=NNC=C1C(=O)OCC)\C#N

InChI

InChIKey=GMGGKDVJSPDXNB-VURMDHGXSA-N
InChI=1S/C12H14N4O4/c1-3-19-11(17)8(5-13)6-14-10-9(7-15-16-10)12(18)20-4-2/h6-7H,3-4H2,1-2H3,(H2,14,15,16)/b8-6-

HIDE SMILES / InChI

Molecular Formula C12H14N4O4
Molecular Weight 278.264
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 21:33:35 GMT 2025
Edited
by admin
on Mon Mar 31 21:33:35 GMT 2025
Record UNII
P25P6E9LTS
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ETHYL-3-(2-CARBETHOXY-2-CYANOETHENYL)AMINO-1H-PYRAZOLE-4-CARBOXYLATE, (Z)-
Systematic Name English
ALLOPURINOL RELATED COMPOUND F, (Z)-
Preferred Name English
1H-PYRAZOLE-4-CARBOXYLIC ACID, 3-((2-CYANO-3-ETHOXY-3-OXO-1-PROPENYL)AMINO)-, ETHYL ESTER, (Z)-
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID90200613
Created by admin on Mon Mar 31 21:33:35 GMT 2025 , Edited by admin on Mon Mar 31 21:33:35 GMT 2025
PRIMARY
PUBCHEM
5399055
Created by admin on Mon Mar 31 21:33:35 GMT 2025 , Edited by admin on Mon Mar 31 21:33:35 GMT 2025
PRIMARY
FDA UNII
P25P6E9LTS
Created by admin on Mon Mar 31 21:33:35 GMT 2025 , Edited by admin on Mon Mar 31 21:33:35 GMT 2025
PRIMARY
CAS
52632-18-5
Created by admin on Mon Mar 31 21:33:35 GMT 2025 , Edited by admin on Mon Mar 31 21:33:35 GMT 2025
PRIMARY