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

• ChemBase ID: 76160
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: n1c(cc(n1C)O)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(c1)O)C
• InChI: InChI=1S/C5H6N2O3/c1-7-4(8)2-3(6-7)5(9)10/h2,8H,1H3,(H,9,10)
• InChIKey: GJUJIVCZCCXXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-hydroxy-1-methylpyrazole-3-carboxylic acid
• Synonyms: 3-Carboxy-1-methyl-1H-pyrazol-5-ol; 3-Carboxy-5-hydroxy-1-methyl-1H-pyrazole; 5-Hydroxy-1-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 58364-97-9; 58364-97-7
• MDL Number: MFCD10699178
• PubChem SID: 162041075
• PubChem CID: 12251617

CALCULATED PROPERTIES

• Acid pKa: 3.140856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1158001
• LogD (pH = 7.4): -3.7321203
• Log P: 0.2302648
• Molar Refractivity: 43.0798 cm^3
• Polarizability: 12.033814 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%