3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 118694
• Molecular Formular: C6H8N2O4
• Molecular Mass: 172.13872
• Monoisotopic Mass: 172.04840675
• SMILES: c1(c(c(n[nH]1)O)CCO)C(=O)O
• Canonical SMILES: OCCc1c(O)n[nH]c1C(=O)O
• InChI: InChI=1S/C6H8N2O4/c9-2-1-3-4(6(11)12)7-8-5(3)10/h9H,1-2H2,(H,11,12)(H2,7,8,10)
• InChIKey: LESDDCBVPLJKFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-hydroxy-4-(2-hydroxyethyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 5-Hydroxy-4-(2-hydroxy-ethyl)-2H-pyrazole-3-carboxylic acid; 3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 42562-56-1
• MDL Number: MFCD07636873; MFCD07186565
• PubChem SID: 162099219
• PubChem CID: 6485516

CALCULATED PROPERTIES

• Acid pKa: 3.303871
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.5133228
• LogD (pH = 7.4): -3.8191323
• Log P: -0.3327825
• Molar Refractivity: 40.7444 cm^3
• Polarizability: 14.546222 Å^3
• Polar Surface Area: 106.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.201
• Hydrophobicity(logP): -1.486

Product Information

• Purity: 95%; 95+%