2-(4-amino-5-methyl-1H-pyrazol-1-yl)propanoic acid

• ChemBase ID: 283711
• Molecular Formular: C7H11N3O2
• Molecular Mass: 169.18114
• Monoisotopic Mass: 169.08512661
• SMILES: n1(ncc(c1C)N)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(n1ncc(c1C)N)C
• InChI: InChI=1S/C7H11N3O2/c1-4-6(8)3-9-10(4)5(2)7(11)12/h3,5H,8H2,1-2H3,(H,11,12)
• InChIKey: WXQXKLZMIYCHNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-5-methyl-1H-pyrazol-1-yl)propanoic acid
• IUPAC Traditional name: 2-(4-amino-5-methylpyrazol-1-yl)propanoic acid
• Synonyms: 2-(4-amino-5-methyl-1H-pyrazol-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD09701838
• PubChem SID: 180669242
• PubChem CID: 25247861

CALCULATED PROPERTIES

• Acid pKa: 3.8248599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8700092
• LogD (pH = 7.4): -3.4372215
• Log P: -0.18151121
• Molar Refractivity: 55.39 cm^3
• Polarizability: 16.152857 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.396

Product Information

• Purity: 95%