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

• ChemBase ID: 11364
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c1(c(n(nc1C)Cc1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nn(c1C)Cc1ccccc1
• InChI: InChI=1S/C13H14N2O2/c1-9-12(13(16)17)10(2)15(14-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: QBQWUFSHKRRJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 108444-25-3
• MDL Number: MFCD00447225
• PubChem SID: 160974671
• PubChem CID: 2826762

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.9726939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3241821
• LogD (pH = 7.4): -1.3570377
• Log P: 1.5903585
• Molar Refractivity: 76.5714 cm^3
• Polarizability: 24.352661 Å^3
• Polar Surface Area: 55.12 Å^2

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Partition Coefficient: 1.862
• Hydrophobicity(logP): 2.108

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%