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

• ChemBase ID: 37084
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1ccc(cc1)n1nc(c(c1C)C(=O)O)C
• Canonical SMILES: OC(=O)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C12H12N2O2/c1-8-11(12(15)16)9(2)14(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3,(H,15,16)
• InChIKey: LPYTYYLNGJGJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 61226-19-5
• MDL Number: MFCD02656670
• PubChem SID: 161000391
• PubChem CID: 612275

CALCULATED PROPERTIES

• Acid pKa: 3.220495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39586964
• LogD (pH = 7.4): -1.424371
• Log P: 1.6278894
• Molar Refractivity: 61.4171 cm^3
• Polarizability: 23.259855 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C; 202-204°C
• Partition Coefficient: 1.728
• Hydrophobicity(logP): 2.28

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%