1-(3-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 247720
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: n1n(c(cc1C(=O)O)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C11H9FN2O2/c1-7-5-10(11(15)16)13-14(7)9-4-2-3-8(12)6-9/h2-6H,1H3,(H,15,16)
• InChIKey: WJQPYKXTWOTIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-(3-fluorophenyl)-5-methylpyrazole-3-carboxylic acid
• Synonyms: 1-(3-fluorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16311034
• PubChem SID: 164303630
• PubChem CID: 61551056

CALCULATED PROPERTIES

• Acid pKa: 3.168188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13644318
• LogD (pH = 7.4): -1.0063225
• Log P: 2.4447608
• Molar Refractivity: 56.67 cm^3
• Polarizability: 21.215187 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.623

Product Information

• Purity: 95%