3-(1-methyl-1H-pyrazol-3-yl)benzoic acid

• ChemBase ID: 89644
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: OC(=O)c1cc(ccc1)c1nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O2/c1-13-6-5-10(12-13)8-3-2-4-9(7-8)11(14)15/h2-7H,1H3,(H,14,15)
• InChIKey: NQPMBEUYTBLTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-3-yl)benzoic acid
• IUPAC Traditional name: 3-(1-methylpyrazol-3-yl)benzoic acid
• Synonyms: 3-(1-methyl-1H-pyrazol-3-yl)benzoic acid; 3-(3-Carboxyphenyl)-1-methyl-1H-pyrazole; 3-(1-Methyl-1H-pyrazol-3-yl)benzoic acid 97%

Database IDs

• CAS Number: 906352-85-0
• MDL Number: MFCD09065006
• PubChem SID: 162076507
• PubChem CID: 24229627

CALCULATED PROPERTIES

• Acid pKa: 3.954197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53380144
• LogD (pH = 7.4): -1.0954468
• Log P: 2.0917645
• Molar Refractivity: 66.9818 cm^3
• Polarizability: 22.165363 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-169°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%