2-(1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 18184
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: n1(nccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1cccn1
• InChI: InChI=1S/C5H6N2O2/c8-5(9)4-7-3-1-2-6-7/h1-3H,4H2,(H,8,9)
• InChIKey: LOSKNFQZTWYZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: pyrazol-1-ylacetic acid
• Synonyms: Pyrazol-1-yl-acetic acid; 1H-Pyrazol-1-ylacetic acid; 2-(1H-pyrazol-1-yl)acetic acid

Database IDs

• CAS Number: 16034-48-3
• MDL Number: MFCD00228774
• PubChem SID: 160981491
• PubChem CID: 3717462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1680617
• LogD (pH = 7.4): -3.512637
• Log P: -0.31488192
• Molar Refractivity: 41.046 cm^3
• Polarizability: 11.423698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.4928916

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Partition Coefficient: -0.612
• Hydrophobicity(logP): -0.139

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%