5-(3-bromo-5-fluorophenyl)-1H-pyrazol-3-amine

• ChemBase ID: 267270
• Molecular Formular: C9H7BrFN3
• Molecular Mass: 256.0743832
• Monoisotopic Mass: 254.98073746
• SMILES: c1(cc(n[nH]1)N)c1cc(cc(c1)Br)F
• Canonical SMILES: Fc1cc(Br)cc(c1)c1[nH]nc(c1)N
• InChI: InChI=1S/C9H7BrFN3/c10-6-1-5(2-7(11)3-6)8-4-9(12)14-13-8/h1-4H,(H3,12,13,14)
• InChIKey: HAPGZIFYKJEXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11619409
• PubChem SID: 164323180
• PubChem CID: 43248434

CALCULATED PROPERTIES

• Acid pKa: 15.112942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5143235
• LogD (pH = 7.4): 2.5215495
• Log P: 2.5216424
• Molar Refractivity: 57.6122 cm^3
• Polarizability: 21.696781 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.013

Product Information

• Purity: 95%