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

• ChemBase ID: 235361
• Molecular Formular: C10H6ClFN2O2
• Molecular Mass: 240.6182432
• Monoisotopic Mass: 240.01018334
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]nc1c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H6ClFN2O2/c11-7-3-5(1-2-8(7)12)9-6(10(15)16)4-13-14-9/h1-4H,(H,13,14)(H,15,16)
• InChIKey: LRWMSVCCLRUPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11190937
• PubChem SID: 164291271
• PubChem CID: 28948783

CALCULATED PROPERTIES

• Acid pKa: 3.383502
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59736854
• LogD (pH = 7.4): -0.69574744
• Log P: 2.714835
• Molar Refractivity: 56.787 cm^3
• Polarizability: 22.061392 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%