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

• ChemBase ID: 283762
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1(n(nc(c1)N)CC)C(=O)O
• Canonical SMILES: CCn1nc(cc1C(=O)O)N
• InChI: InChI=1S/C6H9N3O2/c1-2-9-4(6(10)11)3-5(7)8-9/h3H,2H2,1H3,(H2,7,8)(H,10,11)
• InChIKey: RMZXCPOUDMOQNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-ethyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-amino-2-ethylpyrazole-3-carboxylic acid
• Synonyms: 3-amino-1-ethyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06805282
• PubChem SID: 180669293
• PubChem CID: 19619943

CALCULATED PROPERTIES

• Acid pKa: 4.0551863
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.398726
• LogD (pH = 7.4): -3.0513442
• Log P: -0.0436526
• Molar Refractivity: 51.8576 cm^3
• Polarizability: 14.311212 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.171

Product Information

• Purity: 95%