3,5-dimethyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 33051
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: c1(c([nH]nc1C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C6H8N2O2/c1-3-5(6(9)10)4(2)8-7-3/h1-2H3,(H,7,8)(H,9,10)
• InChIKey: IOOWDXMXZBYKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3,5-dimethyl-1H-pyrazole-4-carboxylic acid
• Synonyms: 3,5-Dimethyl-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 113808-86-9
• MDL Number: MFCD00159642
• PubChem SID: 160996358
• PubChem CID: 2776164

CALCULATED PROPERTIES

• Acid pKa: 2.0585206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1675763
• LogD (pH = 7.4): -3.204379
• Log P: -0.35306478
• Molar Refractivity: 36.7428 cm^3
• Polarizability: 13.077551 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C; 291 - 293 °C
• Hydrophobicity(logP): 0.476

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; 95%; 95+%; 97%; 98%