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

• ChemBase ID: 238013
• Molecular Formular: C9H7F2N3
• Molecular Mass: 195.1687864
• Monoisotopic Mass: 195.06080368
• SMILES: c1(cc([nH]n1)N)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1cccc(c1F)c1n[nH]c(c1)N
• InChI: InChI=1S/C9H7F2N3/c10-6-3-1-2-5(9(6)11)7-4-8(12)14-13-7/h1-4H,(H3,12,13,14)
• InChIKey: IYYQJBWUGLKJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16836292
• PubChem SID: 164293923
• PubChem CID: 62648780

CALCULATED PROPERTIES

• Acid pKa: 13.906856
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8547182
• LogD (pH = 7.4): 1.8562547
• Log P: 1.8562744
• Molar Refractivity: 48.8961 cm^3
• Polarizability: 18.57489 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 2.223

Product Information

• Purity: 95%