5-amino-1-ethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 810596
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1(ncc(c1N)C(=O)O)CC
• Canonical SMILES: CCn1ncc(c1N)C(=O)O
• InChI: InChI=1S/C6H9N3O2/c1-2-9-5(7)4(3-8-9)6(10)11/h3H,2,7H2,1H3,(H,10,11)
• InChIKey: WQBBXOAXPWLRDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-ethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-1-ethylpyrazole-4-carboxylic acid
• Synonyms: 5-AMINO-1-ETHYL-PYRAZOLE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 90641-65-9

CALCULATED PROPERTIES

• Acid pKa: 4.152379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0752463
• LogD (pH = 7.4): -2.7636857
• Log P: 0.19582982
• Molar Refractivity: 50.9199 cm^3
• Polarizability: 14.315344 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%