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

• ChemBase ID: 283565
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1(nc(c(c1)C)N)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cc(c(n1)N)C
• InChI: InChI=1S/C6H9N3O2/c1-4-2-9(3-5(10)11)8-6(4)7/h2H,3H2,1H3,(H2,7,8)(H,10,11)
• InChIKey: WOBHTGCTMLLZTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15976359
• PubChem SID: 180669096
• PubChem CID: 50896515

CALCULATED PROPERTIES

• Acid pKa: 3.2391858
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7168405
• LogD (pH = 7.4): -3.1750033
• Log P: -0.53302985
• Molar Refractivity: 51.1011 cm^3
• Polarizability: 14.328904 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.705

Product Information

• Purity: 95%