5-(5-chloro-2-fluorophenyl)-1H-pyrazol-3-amine

• ChemBase ID: 268539
• Molecular Formular: C9H7ClFN3
• Molecular Mass: 211.6233832
• Monoisotopic Mass: 211.03125314
• SMILES: c1(cc(n[nH]1)N)c1c(ccc(c1)Cl)F
• Canonical SMILES: Clc1ccc(c(c1)c1[nH]nc(c1)N)F
• InChI: InChI=1S/C9H7ClFN3/c10-5-1-2-7(11)6(3-5)8-4-9(12)14-13-8/h1-4H,(H3,12,13,14)
• InChIKey: PTVBUJMTAGFCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09934667
• PubChem SID: 164324449
• PubChem CID: 24696050

CALCULATED PROPERTIES

• Acid pKa: 14.820254
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3525536
• LogD (pH = 7.4): 2.356879
• Log P: 2.3569345
• Molar Refractivity: 54.7942 cm^3
• Polarizability: 20.747437 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.863

Product Information

• Purity: 95%