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

• ChemBase ID: 34408
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1(c(n[nH]c1)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c[nH]nc1O
• InChI: InChI=1S/C5H6N2O3/c8-4(9)1-3-2-6-7-5(3)10/h2H,1H2,(H,8,9)(H2,6,7,10)
• InChIKey: RUFCCZLIZRQRAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxy-1H-pyrazol-4-yl)acetic acid
• IUPAC Traditional name: (3-hydroxy-1H-pyrazol-4-yl)acetic acid
• Synonyms: (3-Hydroxy-1H-pyrazol-4-yl)acetic acid; 2-(3-hydroxy-1H-pyrazol-4-yl)acetic acid

Database IDs

• MDL Number: MFCD09837445
• PubChem SID: 160997715
• PubChem CID: 6484199

CALCULATED PROPERTIES

• Acid pKa: 3.1984692
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0817401
• LogD (pH = 7.4): -3.3213477
• Log P: 0.2060703
• Molar Refractivity: 33.3474 cm^3
• Polarizability: 12.112331 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false