ethyl 4-amino-1H-pyrazole-5-carboxylate

• ChemBase ID: 287699
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: O=C(c1c(N)cn[nH]1)OCC
• Canonical SMILES: CCOC(=O)c1c(N)cn[nH]1
• InChI: InChI=1S/C6H9N3O2/c1-2-11-6(10)5-4(7)3-8-9-5/h3H,2,7H2,1H3,(H,8,9)
• InChIKey: JLIFAQGFWIYWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-amino-1H-pyrazole-5-carboxylate; ethyl 4-amino-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-amino-2H-pyrazole-3-carboxylate; ethyl 4-amino-1H-pyrazole-3-carboxylate
• Synonyms: Ethyl 4-amino-1H-pyrazole-5-carboxylate; 4-AMINO-1H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 1119477-69-8; 55904-61-5
• MDL Number: MFCD06618373
• PubChem SID: 180673230
• PubChem CID: 4912934

CALCULATED PROPERTIES

• Acid pKa: 16.04594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.64463896
• LogD (pH = 7.4): 0.6446391
• Log P: 0.6446391
• Molar Refractivity: 40.8477 cm^3
• Polarizability: 14.632484 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%