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

• ChemBase ID: 64962
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: [nH]1c(cc(n1)N)CC(=O)O
• Canonical SMILES: Nc1cc([nH]n1)CC(=O)O
• InChI: InChI=1S/C5H7N3O2/c6-4-1-3(7-8-4)2-5(9)10/h1H,2H2,(H,9,10)(H3,6,7,8)
• InChIKey: WROZCSTUPGWSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-pyrazol-5-yl)acetic acid; 2-(5-amino-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (5-amino-2H-pyrazol-3-yl)acetic acid; (5-amino-1H-pyrazol-3-yl)acetic acid
• Synonyms: 2-(3-Amino-1H-pyrazol-5-yl)acetic acid; 5-Amino-1H-pyrazole-3-acetic acid

Database IDs

• CAS Number: 16492-28-7; 174891-10-2
• MDL Number: MFCD09991896
• PubChem SID: 162030701
• PubChem CID: 16221512

CALCULATED PROPERTIES

• Acid pKa: 3.3393688
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.307523
• LogD (pH = 7.4): -3.7440462
• Log P: -1.1526523
• Molar Refractivity: 35.9444 cm^3
• Polarizability: 12.584971 Å^3
• Polar Surface Area: 92.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%