3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 14722
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(c2ccc(cc2)C)cc([nH]n1)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O2/c1-7-2-4-8(5-3-7)9-6-10(11(14)15)13-12-9/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: BGTWUOQARPOYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-(4-methylphenyl)-2H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-Methylphenyl)-1H-pyrazole-5-carboxylic acid; 5-p-Tolyl-2H-pyrazole-3-carboxylic acid; 3-(p-tolyl)-1H-pyrazole-5-carboxylic acid

Database IDs

• CAS Number: 890007-12-2
• MDL Number: MFCD03030169
• PubChem SID: 160978029
• PubChem CID: 818267

CALCULATED PROPERTIES

• Acid pKa: 3.4913132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3966289
• LogD (pH = 7.4): -0.9777426
• Log P: 2.401511
• Molar Refractivity: 56.6845 cm^3
• Polarizability: 22.17981 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Partition Coefficient: 2.396
• Hydrophobicity(logP): 3.134

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%