3-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 35884
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C10H7FN2O2/c11-7-3-1-6(2-4-7)9-8(10(14)15)5-12-13-9/h1-5H,(H,12,13)(H,14,15)
• InChIKey: PVFRXBPKNHHXFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
• Synonyms: 3-(4-Fluorophenyl)-1H-pyrazole-4-carboxylic acid

Database IDs

• CAS Number: 618383-44-1
• MDL Number: MFCD03834502
• PubChem SID: 160999191
• PubChem CID: 3465472

CALCULATED PROPERTIES

• Acid pKa: 3.3847513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0066398457
• LogD (pH = 7.4): -1.2997812
• Log P: 2.1107903
• Molar Refractivity: 51.9822 cm^3
• Polarizability: 20.102251 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302 - 304°C
• Hydrophobicity(logP): 1.916

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%