2-amino-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid

• ChemBase ID: 283776
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: c1(c(nn(c1)CC)C)CC(C(=O)O)N
• Canonical SMILES: Cc1nn(cc1CC(C(=O)O)N)CC
• InChI: InChI=1S/C9H15N3O2/c1-3-12-5-7(6(2)11-12)4-8(10)9(13)14/h5,8H,3-4,10H2,1-2H3,(H,13,14)
• InChIKey: DQAARDUVMMYDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(1-ethyl-3-methylpyrazol-4-yl)propanoic acid
• Synonyms: 2-amino-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD02255858
• PubChem SID: 180669307
• PubChem CID: 19576806

CALCULATED PROPERTIES

• Acid pKa: 1.6553452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.270112
• LogD (pH = 7.4): -2.2734447
• Log P: -2.269195
• Molar Refractivity: 63.3598 cm^3
• Polarizability: 20.095978 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.693

Product Information

• Purity: 95%