4-hydroxy-3-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 241675
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: c1(c(c(n[nH]1)C)O)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1O)C
• InChI: InChI=1S/C5H6N2O3/c1-2-4(8)3(5(9)10)7-6-2/h8H,1H3,(H,6,7)(H,9,10)
• InChIKey: YKNCINPCYGMSKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-5-methyl-2H-pyrazole-3-carboxylic acid
• Synonyms: 4-hydroxy-3-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD19230787
• PubChem SID: 164297585
• PubChem CID: 56604074

CALCULATED PROPERTIES

• Acid pKa: 3.2978847
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8595084
• LogD (pH = 7.4): -3.138702
• Log P: 0.3328187
• Molar Refractivity: 33.4515 cm^3
• Polarizability: 12.03196 Å^3
• Polar Surface Area: 86.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.352

Product Information

• Purity: 95%