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

• ChemBase ID: 58728
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: [nH]1c(c(c(n1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1[nH]nc(c1C)C
• InChI: InChI=1S/C6H8N2O2/c1-3-4(2)7-8-5(3)6(9)10/h1-2H3,(H,7,8)(H,9,10)
• InChIKey: URZZLPLGTZFNST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4,5-dimethyl-2H-pyrazole-3-carboxylic acid
• Synonyms: 3,4-Dimethyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 89831-40-3
• MDL Number: MFCD15143212
• PubChem SID: 162063491
• PubChem CID: 643163

CALCULATED PROPERTIES

• Acid pKa: 3.393673
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6369812
• LogD (pH = 7.4): -2.9154704
• Log P: 0.29526877
• Molar Refractivity: 36.5118 cm^3
• Polarizability: 13.080768 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 290°C
• Hydrophobicity(logP): 0.726

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%