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

• ChemBase ID: 144210
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: Cc1cc(n(n1)Cc1ccccc1)C(=O)O
• Canonical SMILES: Cc1nn(c(c1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-9-7-11(12(15)16)14(13-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)
• InChIKey: JJADNHRPPVETTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 2-benzyl-5-methylpyrazole-3-carboxylic acid
• Synonyms: 1-Benzyl-3-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 1141-70-4
• MDL Number: MFCD01693537
• PubChem SID: 162238427
• PubChem CID: 121029

CALCULATED PROPERTIES

• Acid pKa: 3.3119533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.373304
• LogD (pH = 7.4): -1.5969706
• Log P: 1.6722608
• Molar Refractivity: 71.2992 cm^3
• Polarizability: 22.5939 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-158 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H12N2O2

DETAILS

Sigma Aldrich - 731889

Packaging
1 g in glass bottle