5-(3-chloro-4-fluorophenyl)-1H-pyrazole

• ChemBase ID: 286571
• Molecular Formular: C9H6ClFN2
• Molecular Mass: 196.6087432
• Monoisotopic Mass: 196.0203541
• SMILES: c1([nH]ncc1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)c1ccn[nH]1
• InChI: InChI=1S/C9H6ClFN2/c10-7-5-6(1-2-8(7)11)9-3-4-12-13-9/h1-5H,(H,12,13)
• InChIKey: HAQBLHVFDMXYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-4-fluorophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(3-chloro-4-fluorophenyl)-2H-pyrazole
• Synonyms: 5-(3-chloro-4-fluorophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD03407968
• PubChem SID: 180672102
• PubChem CID: 61395003

CALCULATED PROPERTIES

• Acid pKa: 13.552631
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5912397
• LogD (pH = 7.4): 2.5914006
• Log P: 2.591403
• Molar Refractivity: 49.7803 cm^3
• Polarizability: 19.625723 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.255

Product Information

• Purity: 95%