5-(2,6-difluorophenyl)-1H-pyrazol-3-amine

• ChemBase ID: 267487
• Molecular Formular: C9H7F2N3
• Molecular Mass: 195.1687864
• Monoisotopic Mass: 195.06080368
• SMILES: c1(cc(n[nH]1)N)c1c(F)cccc1F
• Canonical SMILES: Nc1n[nH]c(c1)c1c(F)cccc1F
• InChI: InChI=1S/C9H7F2N3/c10-5-2-1-3-6(11)9(5)7-4-8(12)14-13-7/h1-4H,(H3,12,13,14)
• InChIKey: ZSASCCDXSUGHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-difluorophenyl)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-(2,6-difluorophenyl)-1H-pyrazol-3-amine
• Synonyms: 5-(2,6-difluorophenyl)-1H-pyrazol-3-amine

Database IDs

• MDL Number: MFCD09933980
• PubChem SID: 164323397
• PubChem CID: 18523466

CALCULATED PROPERTIES

• Acid pKa: 14.502378
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8930248
• LogD (pH = 7.4): 1.8955593
• Log P: 1.8955917
• Molar Refractivity: 50.2058 cm^3
• Polarizability: 18.570229 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%