2-(3-amino-5-methyl-1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 283767
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: n1(nc(cc1C)N)CC(=O)O
• Canonical SMILES: Cc1cc(nn1CC(=O)O)N
• InChI: InChI=1S/C6H9N3O2/c1-4-2-5(7)8-9(4)3-6(10)11/h2H,3H2,1H3,(H2,7,8)(H,10,11)
• InChIKey: OBTVEFHNTMGJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-5-methyl-1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: (3-amino-5-methylpyrazol-1-yl)acetic acid
• Synonyms: 2-(3-amino-5-methyl-1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD04969591
• PubChem SID: 180669298
• PubChem CID: 19576750

CALCULATED PROPERTIES

• Acid pKa: 3.370292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.072941
• LogD (pH = 7.4): -3.500095
• Log P: -1.0690014
• Molar Refractivity: 51.2096 cm^3
• Polarizability: 14.327209 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.655

Product Information

• Purity: 95%