5-(3,5-difluorophenyl)-1H-pyrazol-3-amine

• ChemBase ID: 237352
• Molecular Formular: C9H7F2N3
• Molecular Mass: 195.1687864
• Monoisotopic Mass: 195.06080368
• SMILES: c1(cc(n[nH]1)N)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1[nH]nc(c1)N
• InChI: InChI=1S/C9H7F2N3/c10-6-1-5(2-7(11)3-6)8-4-9(12)14-13-8/h1-4H,(H3,12,13,14)
• InChIKey: JNGMODOKADLWAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-difluorophenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(3,5-difluorophenyl)-1H-pyrazol-3-amine
• Synonyms: 5-(3,5-difluorophenyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD05664778
• PubChem SID: 164293262
• PubChem CID: 24697477

CALCULATED PROPERTIES

• Acid pKa: 15.081756
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8886677
• LogD (pH = 7.4): 1.8955039
• Log P: 1.8955917
• Molar Refractivity: 50.2058 cm^3
• Polarizability: 18.559992 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%