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

• ChemBase ID: 812343
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: [nH]1nc(cc1c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)c1[nH]nc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O2/c1-7-3-2-4-8(5-7)9-6-10(11(14)15)13-12-9/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: SCPNMVJXLTXQPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylphenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(3-methylphenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-(3-METHYLPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 1037456-61-3

CALCULATED PROPERTIES

• Acid pKa: 3.1672049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09222235
• LogD (pH = 7.4): -1.0497236
• Log P: 2.401511
• Molar Refractivity: 56.6845 cm^3
• Polarizability: 22.177406 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%